4-oxo-5,7-bis(trifluoromethyl)-1H-quinoline-3-carboxylic acid

C12H5F6NO3 — CID 2736158

IUPAC4-oxo-5,7-bis(trifluoromethyl)-1H-quinoline-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1=O
InChIInChI=1S/C12H5F6NO3/c13-11(14,15)4-1-6(12(16,17)18)8-7(2-4)19-3-5(9(8)20)10(21)22/h1-3H,(H,19,20)(H,21,22)
InChIKeyDCWNMQCUGHBNRZ-UHFFFAOYSA-N
MW325.16 g/mol
LogP3.26
Rot. Bonds1

About 4-oxo-5,7-bis(trifluoromethyl)-1H-quinoline-3-carboxylic acid

4-oxo-5,7-bis(trifluoromethyl)-1H-quinoline-3-carboxylic acid (PubChem CID 2736158) has the molecular formula C12H5F6NO3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 4-oxo-5,7-bis(trifluoromethyl)-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-oxo-5,7-bis(trifluoromethyl)-1H-quinoline-3-carboxylic acid
PubChem CID2736158
Molecular FormulaC12H5F6NO3
Molecular Weight325.16 g/mol
Exact Mass325.02
IUPAC Name4-oxo-5,7-bis(trifluoromethyl)-1H-quinoline-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1=O
InChIInChI=1S/C12H5F6NO3/c13-11(14,15)4-1-6(12(16,17)18)8-7(2-4)19-3-5(9(8)20)10(21)22/h1-3H,(H,19,20)(H,21,22)
InChIKeyDCWNMQCUGHBNRZ-UHFFFAOYSA-N
XLogP3.26
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5,7-bis(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 166453206
3-acetyl-5-(trifluoromethyl)-1H-quinolin-4-one
CID 58281407
2-methyl-3,5-bis(trifluoromethyl)benzoic acid
CID 53430558
4-oxo-6-[[4-(trifluoromethyl)phenyl]methoxy]-1H-quinoline-3-carboxylic acid
CID 162518072
6-bromo-5,7-dimethyl-4-oxo-1H-quinoline-3-carboxylic acid
CID 107577353
7-(1-bromocyclopropyl)-6-fluoro-5-methyl-4-oxo-1H-quinoline-3-carboxylic acid
CID 70151029
methyl 4-oxo-6-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 115050494
9-oxo-8-(trifluoromethyl)-10H-acridine-4-carboxylic acid
CID 45117724
4-oxo-6-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 7062046
6-bromo-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carboxylic acid
CID 175932799
6-fluoro-5-nitro-4-oxo-1H-quinoline-3-carboxylic acid
CID 22671474
8-chloro-4-oxo-5-(1,1,2-trifluoroethyl)-1H-quinoline-3-carboxylic acid
CID 67074777

Frequently Asked Questions

What is the IUPAC name of 4-oxo-5,7-bis(trifluoromethyl)-1H-quinoline-3-carboxylic acid?
The IUPAC name of 4-oxo-5,7-bis(trifluoromethyl)-1H-quinoline-3-carboxylic acid (CID 2736158) is 4-oxo-5,7-bis(trifluoromethyl)-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 4-oxo-5,7-bis(trifluoromethyl)-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 4-oxo-5,7-bis(trifluoromethyl)-1H-quinoline-3-carboxylic acid is O=C(O)c1c[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1=O.
What is the InChIKey of 4-oxo-5,7-bis(trifluoromethyl)-1H-quinoline-3-carboxylic acid?
The InChIKey is DCWNMQCUGHBNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F6NO3/c13-11(14,15)4-1-6(12(16,17)18)8-7(2-4)19-3-5(9(8)20)10(21)22/h1-3H,(H,19,20)(H,21,22).
What are the key properties of 4-oxo-5,7-bis(trifluoromethyl)-1H-quinoline-3-carboxylic acid?
4-oxo-5,7-bis(trifluoromethyl)-1H-quinoline-3-carboxylic acid has a molecular weight of 325.16 g/mol, XLogP of 3.26, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-5,7-bis(trifluoromethyl)-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 2736158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).