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

C36H22Br2F6N2O4 — CID 159151175

IUPAC6-bromo-3-methyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILESCc1c(-c2ccc(C(F)(F)F)cc2)nc2ccc(Br)cc2c1C(=O)O.Cc1c(-c2ccc(C(F)(F)F)cc2)nc2ccc(Br)cc2c1C(=O)O
InChIInChI=1S/2C18H11BrF3NO2/c2*1-9-15(17(24)25)13-8-12(19)6-7-14(13)23-16(9)10-2-4-11(5-3-10)18(20,21)22/h2*2-8H,1H3,(H,24,25)
InChIKeyKJHRMWHMGIUAKW-UHFFFAOYSA-N
MW820.38 g/mol
LogP11.38
Rot. Bonds4

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

6-bromo-3-methyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (PubChem CID 159151175) has the molecular formula C36H22Br2F6N2O4 and a molecular weight of 820.38 g/mol. Its IUPAC name is 6-bromo-3-methyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-bromo-3-methyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
PubChem CID159151175
Molecular FormulaC36H22Br2F6N2O4
Molecular Weight820.38 g/mol
Exact Mass817.99
IUPAC Name6-bromo-3-methyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILESCc1c(-c2ccc(C(F)(F)F)cc2)nc2ccc(Br)cc2c1C(=O)O.Cc1c(-c2ccc(C(F)(F)F)cc2)nc2ccc(Br)cc2c1C(=O)O
InChIInChI=1S/2C18H11BrF3NO2/c2*1-9-15(17(24)25)13-8-12(19)6-7-14(13)23-16(9)10-2-4-11(5-3-10)18(20,21)22/h2*2-8H,1H3,(H,24,25)
InChIKeyKJHRMWHMGIUAKW-UHFFFAOYSA-N
XLogP11.38
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.38
LogP ≤ 511.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-6-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 123453062
6-fluoro-3-methyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]quinoline-4-carboxylate
CID 91934812
sodium 6-fluoro-3-methyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]quinoline-4-carboxylate
CID 23673428
6-bromo-3-methyl-2-[3-methyl-2-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 152718657
6-bromo-2,3-dimethylquinoline-4-carboxylic acid
CID 43829324
6-bromo-3-ethyl-2-(trifluoromethyl)quinoline-4-carboxylic acid
CID 160910807
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethyl)benzoic acid
CID 118948481
3-methyl-6-sulfo-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 87379849
6-chloro-3-methyl-2-(4-methylphenyl)quinoline-4-carboxylic acid
CID 4712139
6-fluoro-2-[4-(4-hydroxyphenyl)phenyl]-3-methylquinoline-4-carboxylic acid
CID 136722831
tert-butyl 6-bromo-3-methyl-2-phenylquinoline-4-carboxylate
CID 122551271
(2R)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid
CID 162679816

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-methyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 6-bromo-3-methyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (CID 159151175) is 6-bromo-3-methyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-bromo-3-methyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-bromo-3-methyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is Cc1c(-c2ccc(C(F)(F)F)cc2)nc2ccc(Br)cc2c1C(=O)O.Cc1c(-c2ccc(C(F)(F)F)cc2)nc2ccc(Br)cc2c1C(=O)O.
What is the InChIKey of 6-bromo-3-methyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The InChIKey is KJHRMWHMGIUAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H11BrF3NO2/c2*1-9-15(17(24)25)13-8-12(19)6-7-14(13)23-16(9)10-2-4-11(5-3-10)18(20,21)22/h2*2-8H,1H3,(H,24,25).
What are the key properties of 6-bromo-3-methyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
6-bromo-3-methyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid has a molecular weight of 820.38 g/mol, XLogP of 11.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-methyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 159151175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).