2,4-bis(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylic acid

C12H7F6NO2 — CID 141004202

IUPAC2,4-bis(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylic acid
SMILESO=C(O)C1=C(C(F)(F)F)c2ccccc2NC1C(F)(F)F
InChIInChI=1S/C12H7F6NO2/c13-11(14,15)8-5-3-1-2-4-6(5)19-9(12(16,17)18)7(8)10(20)21/h1-4,9,19H,(H,20,21)
InChIKeyCKSJHVYGGJIPLW-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.44
Rot. Bonds1

About 2,4-bis(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylic acid

2,4-bis(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylic acid (PubChem CID 141004202) has the molecular formula C12H7F6NO2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 2,4-bis(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2,4-bis(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylic acid
PubChem CID141004202
Molecular FormulaC12H7F6NO2
Molecular Weight311.18 g/mol
Exact Mass311.04
IUPAC Name2,4-bis(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylic acid
SMILESO=C(O)C1=C(C(F)(F)F)c2ccccc2NC1C(F)(F)F
InChIInChI=1S/C12H7F6NO2/c13-11(14,15)8-5-3-1-2-4-6(5)19-9(12(16,17)18)7(8)10(20)21/h1-4,9,19H,(H,20,21)
InChIKeyCKSJHVYGGJIPLW-UHFFFAOYSA-N
XLogP3.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-oxo-4-(trifluoromethyl)-1,2-dihydroquinoline-3-carboxamide
CID 154340640
2-(trifluoromethyl)-2,3-dihydro-1H-quinolin-4-one
CID 12990251
2-phenyl-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxylic acid
CID 66738528
3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid
CID 22905129
3-chloro-5-[2-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid
CID 134626264
2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3-carboxylic acid
CID 174772523
4-[3-(4-fluorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]benzoic acid
CID 43000917
(2R)-2-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,3-dihydro-1H-quinazolin-4-one
CID 95353184
4-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 105423770
4-(trifluoromethyl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 117198099
3-(trifluoromethoxy)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 174765779
6-oxo-5-[2-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxylic acid
CID 53223948

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylic acid?
The IUPAC name of 2,4-bis(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylic acid (CID 141004202) is 2,4-bis(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylic acid.
What is the SMILES notation for 2,4-bis(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylic acid?
The canonical SMILES for 2,4-bis(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylic acid is O=C(O)C1=C(C(F)(F)F)c2ccccc2NC1C(F)(F)F.
What is the InChIKey of 2,4-bis(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylic acid?
The InChIKey is CKSJHVYGGJIPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F6NO2/c13-11(14,15)8-5-3-1-2-4-6(5)19-9(12(16,17)18)7(8)10(20)21/h1-4,9,19H,(H,20,21).
What are the key properties of 2,4-bis(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylic acid?
2,4-bis(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylic acid has a molecular weight of 311.18 g/mol, XLogP of 3.44, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylic acid is sourced from PubChem (CID 141004202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).