6-chloro-2-cyclopropyl-4-[[2-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid

C21H15ClF3NO2 — CID 71556290

IUPAC6-chloro-2-cyclopropyl-4-[[2-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid
SMILESO=C(O)c1c(C2CC2)nc2ccc(Cl)cc2c1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C21H15ClF3NO2/c22-13-7-8-17-14(10-13)15(18(20(27)28)19(26-17)11-5-6-11)9-12-3-1-2-4-16(12)21(23,24)25/h1-4,7-8,10-11H,5-6,9H2,(H,27,28)
InChIKeyOTEKHLGLJNLSKX-UHFFFAOYSA-N
MW405.80 g/mol
LogP6.07
Rot. Bonds4

About 6-chloro-2-cyclopropyl-4-[[2-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid

6-chloro-2-cyclopropyl-4-[[2-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid (PubChem CID 71556290) has the molecular formula C21H15ClF3NO2 and a molecular weight of 405.80 g/mol. Its IUPAC name is 6-chloro-2-cyclopropyl-4-[[2-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-cyclopropyl-4-[[2-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid
PubChem CID71556290
Molecular FormulaC21H15ClF3NO2
Molecular Weight405.80 g/mol
Exact Mass405.07
IUPAC Name6-chloro-2-cyclopropyl-4-[[2-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid
SMILESO=C(O)c1c(C2CC2)nc2ccc(Cl)cc2c1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C21H15ClF3NO2/c22-13-7-8-17-14(10-13)15(18(20(27)28)19(26-17)11-5-6-11)9-12-3-1-2-4-16(12)21(23,24)25/h1-4,7-8,10-11H,5-6,9H2,(H,27,28)
InChIKeyOTEKHLGLJNLSKX-UHFFFAOYSA-N
XLogP6.07
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.80
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-cyclopropyl-4-[[2-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid?
The IUPAC name of 6-chloro-2-cyclopropyl-4-[[2-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid (CID 71556290) is 6-chloro-2-cyclopropyl-4-[[2-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-cyclopropyl-4-[[2-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-cyclopropyl-4-[[2-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid is O=C(O)c1c(C2CC2)nc2ccc(Cl)cc2c1Cc1ccccc1C(F)(F)F.
What is the InChIKey of 6-chloro-2-cyclopropyl-4-[[2-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid?
The InChIKey is OTEKHLGLJNLSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3NO2/c22-13-7-8-17-14(10-13)15(18(20(27)28)19(26-17)11-5-6-11)9-12-3-1-2-4-16(12)21(23,24)25/h1-4,7-8,10-11H,5-6,9H2,(H,27,28).
What are the key properties of 6-chloro-2-cyclopropyl-4-[[2-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid?
6-chloro-2-cyclopropyl-4-[[2-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid has a molecular weight of 405.80 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-cyclopropyl-4-[[2-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid is sourced from PubChem (CID 71556290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).