3-[4-bromo-2-(trifluoromethyl)anilino]-3-methylbutanoic acid

C12H13BrF3NO2 — CID 65484776

IUPAC3-[4-bromo-2-(trifluoromethyl)anilino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H13BrF3NO2/c1-11(2,6-10(18)19)17-9-4-3-7(13)5-8(9)12(14,15)16/h3-5,17H,6H2,1-2H3,(H,18,19)
InChIKeyUPXGTLUBSZRUIF-UHFFFAOYSA-N
MW340.14 g/mol
LogP4.13
Rot. Bonds4

About 3-[4-bromo-2-(trifluoromethyl)anilino]-3-methylbutanoic acid

3-[4-bromo-2-(trifluoromethyl)anilino]-3-methylbutanoic acid (PubChem CID 65484776) has the molecular formula C12H13BrF3NO2 and a molecular weight of 340.14 g/mol. Its IUPAC name is 3-[4-bromo-2-(trifluoromethyl)anilino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[4-bromo-2-(trifluoromethyl)anilino]-3-methylbutanoic acid
PubChem CID65484776
Molecular FormulaC12H13BrF3NO2
Molecular Weight340.14 g/mol
Exact Mass339.01
IUPAC Name3-[4-bromo-2-(trifluoromethyl)anilino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H13BrF3NO2/c1-11(2,6-10(18)19)17-9-4-3-7(13)5-8(9)12(14,15)16/h3-5,17H,6H2,1-2H3,(H,18,19)
InChIKeyUPXGTLUBSZRUIF-UHFFFAOYSA-N
XLogP4.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[5-bromo-2-(trifluoromethyl)anilino]-3-methylbutanamide
CID 106097201
2-[[2-[4-bromo-2-(trifluoromethyl)anilino]acetyl]amino]acetic acid
CID 65484378
methyl 2-[4-bromo-2-(trifluoromethyl)anilino]acetate
CID 60790807
(Z)-4-[4-bromo-2-(trifluoromethyl)anilino]-2-methylbut-2-enoic acid
CID 103239531
1-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropan-2-ol
CID 60886097
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylurea
CID 113225657
2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentanoic acid
CID 65482829
2-[4-bromo-2-(trifluoromethyl)anilino]pentanoic acid
CID 65484577
N-[4-bromo-2-(trifluoromethyl)phenyl]butanamide
CID 64590919
3-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropanamide
CID 60790963
4-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 60792864
N-[4-bromo-2-(trifluoromethyl)phenyl]-2-chloroacetamide
CID 2779486

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-(trifluoromethyl)anilino]-3-methylbutanoic acid?
The IUPAC name of 3-[4-bromo-2-(trifluoromethyl)anilino]-3-methylbutanoic acid (CID 65484776) is 3-[4-bromo-2-(trifluoromethyl)anilino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[4-bromo-2-(trifluoromethyl)anilino]-3-methylbutanoic acid?
The canonical SMILES for 3-[4-bromo-2-(trifluoromethyl)anilino]-3-methylbutanoic acid is CC(C)(CC(=O)O)Nc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 3-[4-bromo-2-(trifluoromethyl)anilino]-3-methylbutanoic acid?
The InChIKey is UPXGTLUBSZRUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2/c1-11(2,6-10(18)19)17-9-4-3-7(13)5-8(9)12(14,15)16/h3-5,17H,6H2,1-2H3,(H,18,19).
What are the key properties of 3-[4-bromo-2-(trifluoromethyl)anilino]-3-methylbutanoic acid?
3-[4-bromo-2-(trifluoromethyl)anilino]-3-methylbutanoic acid has a molecular weight of 340.14 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-(trifluoromethyl)anilino]-3-methylbutanoic acid is sourced from PubChem (CID 65484776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).