1-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid

C18H16F3NO2 — CID 59778157

IUPAC1-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(C(F)(F)F)ccc2N(Cc2ccccc2)C1
InChIInChI=1S/C18H16F3NO2/c19-18(20,21)15-6-7-16-13(9-15)8-14(17(23)24)11-22(16)10-12-4-2-1-3-5-12/h1-7,9,14H,8,10-11H2,(H,23,24)
InChIKeyMWNLZBUBEKVTOF-UHFFFAOYSA-N
MW335.32 g/mol
LogP3.97
Rot. Bonds3

About 1-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid

1-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid (PubChem CID 59778157) has the molecular formula C18H16F3NO2 and a molecular weight of 335.32 g/mol. Its IUPAC name is 1-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
PubChem CID59778157
Molecular FormulaC18H16F3NO2
Molecular Weight335.32 g/mol
Exact Mass335.11
IUPAC Name1-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(C(F)(F)F)ccc2N(Cc2ccccc2)C1
InChIInChI=1S/C18H16F3NO2/c19-18(20,21)15-6-7-16-13(9-15)8-14(17(23)24)11-22(16)10-12-4-2-1-3-5-12/h1-7,9,14H,8,10-11H2,(H,23,24)
InChIKeyMWNLZBUBEKVTOF-UHFFFAOYSA-N
XLogP3.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The IUPAC name of 1-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid (CID 59778157) is 1-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The canonical SMILES for 1-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid is O=C(O)C1Cc2cc(C(F)(F)F)ccc2N(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The InChIKey is MWNLZBUBEKVTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO2/c19-18(20,21)15-6-7-16-13(9-15)8-14(17(23)24)11-22(16)10-12-4-2-1-3-5-12/h1-7,9,14H,8,10-11H2,(H,23,24).
What are the key properties of 1-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid?
1-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid has a molecular weight of 335.32 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid is sourced from PubChem (CID 59778157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).