2-[4-bromo-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide

C13H15BrF3NO — CID 86649634

IUPAC2-[4-bromo-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)C(C(N)=O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H15BrF3NO/c1-12(2,3)10(11(18)19)8-5-4-7(14)6-9(8)13(15,16)17/h4-6,10H,1-3H3,(H2,18,19)
InChIKeyLASWMEVKJDJZHR-UHFFFAOYSA-N
MW338.17 g/mol
LogP4.08
Rot. Bonds2

About 2-[4-bromo-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide

2-[4-bromo-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide (PubChem CID 86649634) has the molecular formula C13H15BrF3NO and a molecular weight of 338.17 g/mol. Its IUPAC name is 2-[4-bromo-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name2-[4-bromo-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
PubChem CID86649634
Molecular FormulaC13H15BrF3NO
Molecular Weight338.17 g/mol
Exact Mass337.03
IUPAC Name2-[4-bromo-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)C(C(N)=O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H15BrF3NO/c1-12(2,3)10(11(18)19)8-5-4-7(14)6-9(8)13(15,16)17/h4-6,10H,1-3H3,(H2,18,19)
InChIKeyLASWMEVKJDJZHR-UHFFFAOYSA-N
XLogP4.08
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

methyl 3-[4-bromo-2-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
CID 171865195
ethyl 2-[4-bromo-2-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117108846
3-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropanamide
CID 60790963
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 62690862
methyl 4-[4-bromo-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171896734
1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
CID 64566197
3-amino-N-[4-bromo-2-(trifluoromethyl)phenyl]-2,2,3-trimethylbutanamide
CID 65264263
2-(aminomethyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]butan-1-ol
CID 107333682
1-[4-bromo-2-(trifluoromethyl)phenyl]-2-ethoxyethanamine
CID 79574373
1-[4-bromo-2-(trifluoromethyl)phenyl]hexan-1-amine
CID 55187013
1-[4-bromo-2-(trifluoromethyl)phenyl]-5-methylhexan-1-amine
CID 83161775
3-[5-bromo-2-(trifluoromethyl)anilino]-2-hydroxypropanamide
CID 106171079

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide?
The IUPAC name of 2-[4-bromo-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide (CID 86649634) is 2-[4-bromo-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for 2-[4-bromo-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide?
The canonical SMILES for 2-[4-bromo-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide is CC(C)(C)C(C(N)=O)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 2-[4-bromo-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide?
The InChIKey is LASWMEVKJDJZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO/c1-12(2,3)10(11(18)19)8-5-4-7(14)6-9(8)13(15,16)17/h4-6,10H,1-3H3,(H2,18,19).
What are the key properties of 2-[4-bromo-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide?
2-[4-bromo-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide has a molecular weight of 338.17 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 86649634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).