2-(4-bromo-2-methylanilino)-4-(trifluoromethyl)benzoic acid

C15H11BrF3NO2 — CID 155452295

IUPAC2-(4-bromo-2-methylanilino)-4-(trifluoromethyl)benzoic acid
SMILESCc1cc(Br)ccc1Nc1cc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C15H11BrF3NO2/c1-8-6-10(16)3-5-12(8)20-13-7-9(15(17,18)19)2-4-11(13)14(21)22/h2-7,20H,1H3,(H,21,22)
InChIKeyZLRHIEQSATUYOX-UHFFFAOYSA-N
MW374.16 g/mol
LogP5.22
Rot. Bonds3

About 2-(4-bromo-2-methylanilino)-4-(trifluoromethyl)benzoic acid

2-(4-bromo-2-methylanilino)-4-(trifluoromethyl)benzoic acid (PubChem CID 155452295) has the molecular formula C15H11BrF3NO2 and a molecular weight of 374.16 g/mol. Its IUPAC name is 2-(4-bromo-2-methylanilino)-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(4-bromo-2-methylanilino)-4-(trifluoromethyl)benzoic acid
PubChem CID155452295
Molecular FormulaC15H11BrF3NO2
Molecular Weight374.16 g/mol
Exact Mass372.99
IUPAC Name2-(4-bromo-2-methylanilino)-4-(trifluoromethyl)benzoic acid
SMILESCc1cc(Br)ccc1Nc1cc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C15H11BrF3NO2/c1-8-6-10(16)3-5-12(8)20-13-7-9(15(17,18)19)2-4-11(13)14(21)22/h2-7,20H,1H3,(H,21,22)
InChIKeyZLRHIEQSATUYOX-UHFFFAOYSA-N
XLogP5.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.16
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-(4-bromo-2-methylphenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 29066652
N-(3-bromophenyl)-2-(4-fluoro-2-methylanilino)-4-(trifluoromethyl)benzamide
CID 155452624
2-(3,4-difluoro-2-methylanilino)-5-(trifluoromethyl)benzoic acid
CID 155452887
3-[2-methyl-5-(trifluoromethyl)anilino]pyridine-4-carboxylic acid
CID 105062753
4-(4-bromo-2-fluoroanilino)-3-methylbenzoic acid
CID 55224143
2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)benzoic acid
CID 79532501
2-methyl-4-[4-(trifluoromethyl)anilino]benzoic acid
CID 63499677
4-bromo-2-(2,4-difluoroanilino)benzoic acid
CID 139804641
4-bromo-2-(2-carboxyanilino)benzoic acid
CID 13257846
2-(2-cyclopropyl-4-phosphanylanilino)-4-(trifluoromethyl)benzoic acid
CID 155747630
N-(4-bromo-2-methylphenyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 115577245
N-(4-bromo-2-methylphenyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108501480

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylanilino)-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(4-bromo-2-methylanilino)-4-(trifluoromethyl)benzoic acid (CID 155452295) is 2-(4-bromo-2-methylanilino)-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(4-bromo-2-methylanilino)-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(4-bromo-2-methylanilino)-4-(trifluoromethyl)benzoic acid is Cc1cc(Br)ccc1Nc1cc(C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-(4-bromo-2-methylanilino)-4-(trifluoromethyl)benzoic acid?
The InChIKey is ZLRHIEQSATUYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF3NO2/c1-8-6-10(16)3-5-12(8)20-13-7-9(15(17,18)19)2-4-11(13)14(21)22/h2-7,20H,1H3,(H,21,22).
What are the key properties of 2-(4-bromo-2-methylanilino)-4-(trifluoromethyl)benzoic acid?
2-(4-bromo-2-methylanilino)-4-(trifluoromethyl)benzoic acid has a molecular weight of 374.16 g/mol, XLogP of 5.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylanilino)-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 155452295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).