3-[5-bromo-2-(trifluoromethyl)anilino]-3-methylbutanamide

C12H14BrF3N2O — CID 106097201

IUPAC3-[5-bromo-2-(trifluoromethyl)anilino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)Nc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C12H14BrF3N2O/c1-11(2,6-10(17)19)18-9-5-7(13)3-4-8(9)12(14,15)16/h3-5,18H,6H2,1-2H3,(H2,17,19)
InChIKeyOXXOVJNIEZYZKJ-UHFFFAOYSA-N
MW339.16 g/mol
LogP3.53
Rot. Bonds4

About 3-[5-bromo-2-(trifluoromethyl)anilino]-3-methylbutanamide

3-[5-bromo-2-(trifluoromethyl)anilino]-3-methylbutanamide (PubChem CID 106097201) has the molecular formula C12H14BrF3N2O and a molecular weight of 339.16 g/mol. Its IUPAC name is 3-[5-bromo-2-(trifluoromethyl)anilino]-3-methylbutanamide.

Molecular Properties

Compound Name3-[5-bromo-2-(trifluoromethyl)anilino]-3-methylbutanamide
PubChem CID106097201
Molecular FormulaC12H14BrF3N2O
Molecular Weight339.16 g/mol
Exact Mass338.02
IUPAC Name3-[5-bromo-2-(trifluoromethyl)anilino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)Nc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C12H14BrF3N2O/c1-11(2,6-10(17)19)18-9-5-7(13)3-4-8(9)12(14,15)16/h3-5,18H,6H2,1-2H3,(H2,17,19)
InChIKeyOXXOVJNIEZYZKJ-UHFFFAOYSA-N
XLogP3.53
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-bromo-2-carbamothioylanilino)-3-methylbutanamide
CID 114142934
3-[4-bromo-2-(trifluoromethyl)anilino]-3-methylbutanoic acid
CID 65484776
3-(4-bromo-2-nitroanilino)-3-methylbutanamide
CID 114142968
3-[5-bromo-2-(trifluoromethyl)anilino]-2-hydroxypropanamide
CID 106171079
5-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 107285802
4-[5-bromo-2-(trifluoromethyl)anilino]butan-1-ol
CID 107286675
4-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid
CID 107285618
5-bromo-N-butyl-2-(trifluoromethyl)aniline
CID 107285846
5-bromo-N-(2-ethoxy-2-methylpropyl)-2-(trifluoromethyl)aniline
CID 107286657
3-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropanamide
CID 60790963
5-bromo-2-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline
CID 107286470
2-[[5-bromo-2-(trifluoromethyl)anilino]methyl]phenol
CID 107286631

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-(trifluoromethyl)anilino]-3-methylbutanamide?
The IUPAC name of 3-[5-bromo-2-(trifluoromethyl)anilino]-3-methylbutanamide (CID 106097201) is 3-[5-bromo-2-(trifluoromethyl)anilino]-3-methylbutanamide.
What is the SMILES notation for 3-[5-bromo-2-(trifluoromethyl)anilino]-3-methylbutanamide?
The canonical SMILES for 3-[5-bromo-2-(trifluoromethyl)anilino]-3-methylbutanamide is CC(C)(CC(N)=O)Nc1cc(Br)ccc1C(F)(F)F.
What is the InChIKey of 3-[5-bromo-2-(trifluoromethyl)anilino]-3-methylbutanamide?
The InChIKey is OXXOVJNIEZYZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2O/c1-11(2,6-10(17)19)18-9-5-7(13)3-4-8(9)12(14,15)16/h3-5,18H,6H2,1-2H3,(H2,17,19).
What are the key properties of 3-[5-bromo-2-(trifluoromethyl)anilino]-3-methylbutanamide?
3-[5-bromo-2-(trifluoromethyl)anilino]-3-methylbutanamide has a molecular weight of 339.16 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-(trifluoromethyl)anilino]-3-methylbutanamide is sourced from PubChem (CID 106097201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).