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

C19H13BrF3NO2 — CID 152718657

IUPAC6-bromo-3-methyl-2-[3-methyl-2-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILESCc1cccc(-c2nc3ccc(Br)cc3c(C(=O)O)c2C)c1C(F)(F)F
InChIInChI=1S/C19H13BrF3NO2/c1-9-4-3-5-12(16(9)19(21,22)23)17-10(2)15(18(25)26)13-8-11(20)6-7-14(13)24-17/h3-8H,1-2H3,(H,25,26)
InChIKeyZVDNXSYUHHJFCR-UHFFFAOYSA-N
MW424.22 g/mol
LogP6.00
Rot. Bonds2

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

6-bromo-3-methyl-2-[3-methyl-2-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (PubChem CID 152718657) has the molecular formula C19H13BrF3NO2 and a molecular weight of 424.22 g/mol. Its IUPAC name is 6-bromo-3-methyl-2-[3-methyl-2-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-bromo-3-methyl-2-[3-methyl-2-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
PubChem CID152718657
Molecular FormulaC19H13BrF3NO2
Molecular Weight424.22 g/mol
Exact Mass423.01
IUPAC Name6-bromo-3-methyl-2-[3-methyl-2-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILESCc1cccc(-c2nc3ccc(Br)cc3c(C(=O)O)c2C)c1C(F)(F)F
InChIInChI=1S/C19H13BrF3NO2/c1-9-4-3-5-12(16(9)19(21,22)23)17-10(2)15(18(25)26)13-8-11(20)6-7-14(13)24-17/h3-8H,1-2H3,(H,25,26)
InChIKeyZVDNXSYUHHJFCR-UHFFFAOYSA-N
XLogP6.00
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.22
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-bromo-3-methyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 159151175
6-bromo-2-(2-methoxyphenyl)-3-methylquinoline-4-carboxylic acid
CID 176682695
6-bromo-2,3-dimethylquinoline-4-carboxylic acid
CID 43829324
6-bromo-3-ethyl-2-(trifluoromethyl)quinoline-4-carboxylic acid
CID 160910807
6-bromo-N-(2,6-dimethylphenyl)-3-methyl-2-phenylquinoline-4-carboxamide
CID 163338403
6-bromo-3-methyl-2-phenoxyquinoline-4-carboxylic acid
CID 177209314
6-bromo-2-(2-methylphenyl)quinoline-4-carboxylic acid
CID 3972726
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
tert-butyl 6-bromo-3-methyl-2-phenylquinoline-4-carboxylate
CID 122551271
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-methylbenzoic acid
CID 118947974
6-fluoro-2-[4-(2-formylphenyl)phenyl]-3-methylquinoline-4-carboxylic acid
CID 87930625

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-methyl-2-[3-methyl-2-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 6-bromo-3-methyl-2-[3-methyl-2-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (CID 152718657) is 6-bromo-3-methyl-2-[3-methyl-2-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-bromo-3-methyl-2-[3-methyl-2-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-bromo-3-methyl-2-[3-methyl-2-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is Cc1cccc(-c2nc3ccc(Br)cc3c(C(=O)O)c2C)c1C(F)(F)F.
What is the InChIKey of 6-bromo-3-methyl-2-[3-methyl-2-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The InChIKey is ZVDNXSYUHHJFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF3NO2/c1-9-4-3-5-12(16(9)19(21,22)23)17-10(2)15(18(25)26)13-8-11(20)6-7-14(13)24-17/h3-8H,1-2H3,(H,25,26).
What are the key properties of 6-bromo-3-methyl-2-[3-methyl-2-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
6-bromo-3-methyl-2-[3-methyl-2-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid has a molecular weight of 424.22 g/mol, XLogP of 6.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-methyl-2-[3-methyl-2-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 152718657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).