RLA

ethyl 3,5-dimethyl-4-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-2-carboxylate

Created:	2020-02-14
Last modified:	2020-04-22

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1 entries where RLA is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	0
Bond Count	42
Aromatic Bond Count	11

2D diagram of RLA

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Chemical Component Summary
Name	ethyl 3,5-dimethyl-4-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-2-carboxylate
Systematic Name (OpenEye OEToolkits)	ethyl 3,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1~{H}-pyrrole-2-carboxylate
Formula	C₁₇ H₁₈ F₃ N O₂
Molecular Weight	325.326
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(ccc(cc1)Cc2c(nc(C(OCC)=O)c2C)C)C(F)(F)F
SMILES	CACTVS	3.385	CCOC(=O)c1[nH]c(C)c(Cc2ccc(cc2)C(F)(F)F)c1C
SMILES	OpenEye OEToolkits	2.0.7	CCOC(=O)c1c(c(c([nH]1)C)Cc2ccc(cc2)C(F)(F)F)C
Canonical SMILES	CACTVS	3.385	CCOC(=O)c1[nH]c(C)c(Cc2ccc(cc2)C(F)(F)F)c1C
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCOC(=O)c1c(c(c([nH]1)C)Cc2ccc(cc2)C(F)(F)F)C
InChI	InChI	1.03	InChI=1S/C17H18F3NO2/c1-4-23-16(22)15-10(2)14(11(3)21-15)9-12-5-7-13(8-6-12)17(18,19)20/h5-8,21H,4,9H2,1-3H3
InChIKey	InChI	1.03	PWRCYLHLZGCFQH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	146020611

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