8-chloro-4-oxo-5-(1,1,2-trifluoroethyl)-1H-quinoline-3-carboxylic acid

C12H7ClF3NO3 — CID 67074777

IUPAC8-chloro-4-oxo-5-(1,1,2-trifluoroethyl)-1H-quinoline-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2c(Cl)ccc(C(F)(F)CF)c2c1=O
InChIInChI=1S/C12H7ClF3NO3/c13-7-2-1-6(12(15,16)4-14)8-9(7)17-3-5(10(8)18)11(19)20/h1-3H,4H2,(H,17,18)(H,19,20)
InChIKeyQHNWRNFQSGFZSN-UHFFFAOYSA-N
MW305.64 g/mol
LogP2.94
Rot. Bonds3

About 8-chloro-4-oxo-5-(1,1,2-trifluoroethyl)-1H-quinoline-3-carboxylic acid

8-chloro-4-oxo-5-(1,1,2-trifluoroethyl)-1H-quinoline-3-carboxylic acid (PubChem CID 67074777) has the molecular formula C12H7ClF3NO3 and a molecular weight of 305.64 g/mol. Its IUPAC name is 8-chloro-4-oxo-5-(1,1,2-trifluoroethyl)-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-chloro-4-oxo-5-(1,1,2-trifluoroethyl)-1H-quinoline-3-carboxylic acid
PubChem CID67074777
Molecular FormulaC12H7ClF3NO3
Molecular Weight305.64 g/mol
Exact Mass305.01
IUPAC Name8-chloro-4-oxo-5-(1,1,2-trifluoroethyl)-1H-quinoline-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2c(Cl)ccc(C(F)(F)CF)c2c1=O
InChIInChI=1S/C12H7ClF3NO3/c13-7-2-1-6(12(15,16)4-14)8-9(7)17-3-5(10(8)18)11(19)20/h1-3H,4H2,(H,17,18)(H,19,20)
InChIKeyQHNWRNFQSGFZSN-UHFFFAOYSA-N
XLogP2.94
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.64
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

8-bromo-7-chloro-4-oxo-1H-quinoline-3-carboxylic acid
CID 103481174
4-chloro-7-methyl-1H-indole-3-carboxylic acid
CID 131457272
4-oxo-5,7-bis(trifluoromethyl)-1H-quinoline-3-carboxylic acid
CID 2736158
5-chloro-6,8-dimethoxy-4-oxo-1H-quinoline-3-carboxylic acid
CID 43532026
6-bromo-8-chloro-4-oxo-1H-quinoline-3-carboxylic acid
CID 43532027
5-(fluoromethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid
CID 134677290
8-(3,5-dichlorophenyl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 134498075
7-chloro-6-fluoro-8-[(4-fluorophenyl)methyl]-4-oxo-1H-quinoline-3-carboxylic acid
CID 69129184
3-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid
CID 28690241
5-amino-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid
CID 66487941
5-bromo-6-fluoro-8-methyl-4-oxo-1H-quinoline-3-carboxylic acid
CID 107593505
CID 87579220
CID 87579220

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-oxo-5-(1,1,2-trifluoroethyl)-1H-quinoline-3-carboxylic acid?
The IUPAC name of 8-chloro-4-oxo-5-(1,1,2-trifluoroethyl)-1H-quinoline-3-carboxylic acid (CID 67074777) is 8-chloro-4-oxo-5-(1,1,2-trifluoroethyl)-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 8-chloro-4-oxo-5-(1,1,2-trifluoroethyl)-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 8-chloro-4-oxo-5-(1,1,2-trifluoroethyl)-1H-quinoline-3-carboxylic acid is O=C(O)c1c[nH]c2c(Cl)ccc(C(F)(F)CF)c2c1=O.
What is the InChIKey of 8-chloro-4-oxo-5-(1,1,2-trifluoroethyl)-1H-quinoline-3-carboxylic acid?
The InChIKey is QHNWRNFQSGFZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3NO3/c13-7-2-1-6(12(15,16)4-14)8-9(7)17-3-5(10(8)18)11(19)20/h1-3H,4H2,(H,17,18)(H,19,20).
What are the key properties of 8-chloro-4-oxo-5-(1,1,2-trifluoroethyl)-1H-quinoline-3-carboxylic acid?
8-chloro-4-oxo-5-(1,1,2-trifluoroethyl)-1H-quinoline-3-carboxylic acid has a molecular weight of 305.64 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-oxo-5-(1,1,2-trifluoroethyl)-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 67074777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).