2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentanoic acid

C13H15BrF3NO2 — CID 65482829

IUPAC2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentanoic acid
SMILESCC(C)CC(Nc1ccc(Br)cc1C(F)(F)F)C(=O)O
InChIInChI=1S/C13H15BrF3NO2/c1-7(2)5-11(12(19)20)18-10-4-3-8(14)6-9(10)13(15,16)17/h3-4,6-7,11,18H,5H2,1-2H3,(H,19,20)
InChIKeyJYCZAUQDFKHHKL-UHFFFAOYSA-N
MW354.17 g/mol
LogP4.38
Rot. Bonds5

About 2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentanoic acid

2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentanoic acid (PubChem CID 65482829) has the molecular formula C13H15BrF3NO2 and a molecular weight of 354.17 g/mol. Its IUPAC name is 2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentanoic acid
PubChem CID65482829
Molecular FormulaC13H15BrF3NO2
Molecular Weight354.17 g/mol
Exact Mass353.02
IUPAC Name2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentanoic acid
SMILESCC(C)CC(Nc1ccc(Br)cc1C(F)(F)F)C(=O)O
InChIInChI=1S/C13H15BrF3NO2/c1-7(2)5-11(12(19)20)18-10-4-3-8(14)6-9(10)13(15,16)17/h3-4,6-7,11,18H,5H2,1-2H3,(H,19,20)
InChIKeyJYCZAUQDFKHHKL-UHFFFAOYSA-N
XLogP4.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-bromo-2-(trifluoromethyl)anilino]pentanoic acid
CID 65484577
2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentan-1-ol
CID 65485566
(2S)-2-amino-N-[4-bromo-2-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 61178655
2-(2-bromo-4-methylanilino)-4-methylpentanoic acid
CID 82135184
3-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropanamide
CID 60790963
2-N-[4-bromo-2-(trifluoromethyl)phenyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 65483418
ethyl 2-[4-bromo-2-(trifluoromethyl)anilino]pentanoate
CID 83035937
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylurea
CID 113225657
2-bromo-N-[4-bromo-2-(trifluoromethyl)phenyl]propanamide
CID 107904014
2-(3-bromoanilino)-4-methylpentanoic acid
CID 60993001
2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61182636
(2R)-2-amino-N-[4-bromo-2-(trifluoromethyl)phenyl]propanamide
CID 54995593

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentanoic acid?
The IUPAC name of 2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentanoic acid (CID 65482829) is 2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentanoic acid?
The canonical SMILES for 2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentanoic acid is CC(C)CC(Nc1ccc(Br)cc1C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentanoic acid?
The InChIKey is JYCZAUQDFKHHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO2/c1-7(2)5-11(12(19)20)18-10-4-3-8(14)6-9(10)13(15,16)17/h3-4,6-7,11,18H,5H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentanoic acid?
2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentanoic acid has a molecular weight of 354.17 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentanoic acid is sourced from PubChem (CID 65482829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).