1-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-2-ol

C14H19BrF3NO — CID 107153157

IUPAC1-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-2-ol
SMILESCC(C)(C)CC(O)CNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H19BrF3NO/c1-13(2,3)7-10(20)8-19-12-5-4-9(15)6-11(12)14(16,17)18/h4-6,10,19-20H,7-8H2,1-3H3
InChIKeySOZNXZJLXYFZOC-UHFFFAOYSA-N
MW354.21 g/mol
LogP4.68
Rot. Bonds4

About 1-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-2-ol

1-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-2-ol (PubChem CID 107153157) has the molecular formula C14H19BrF3NO and a molecular weight of 354.21 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-2-ol
PubChem CID107153157
Molecular FormulaC14H19BrF3NO
Molecular Weight354.21 g/mol
Exact Mass353.06
IUPAC Name1-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-2-ol
SMILESCC(C)(C)CC(O)CNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H19BrF3NO/c1-13(2,3)7-10(20)8-19-12-5-4-9(15)6-11(12)14(16,17)18/h4-6,10,19-20H,7-8H2,1-3H3
InChIKeySOZNXZJLXYFZOC-UHFFFAOYSA-N
XLogP4.68
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropanamide
CID 60790963
1-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropan-2-ol
CID 60886097
1-[5-bromo-2-(trifluoromethyl)anilino]pentan-2-ol
CID 107286594
3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]hexan-1-ol
CID 106115734
4-[4-bromo-2-(trifluoromethyl)anilino]-1-methoxybutan-2-ol
CID 103875738
4-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 60792864
4-bromo-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)aniline
CID 59557088
methyl 2-[4-bromo-2-(trifluoromethyl)anilino]acetate
CID 60790807
4-bromo-N-[(4-bromophenyl)methyl]-2-(trifluoromethyl)aniline
CID 60790630
N-[4-bromo-2-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine
CID 54918575
2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentan-1-ol
CID 65485566
3-[2-bromo-4,5-bis(trifluoromethyl)anilino]propane-1,2-diol
CID 168595054

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-2-ol?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-2-ol (CID 107153157) is 1-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-2-ol.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-2-ol?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-2-ol is CC(C)(C)CC(O)CNc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-2-ol?
The InChIKey is SOZNXZJLXYFZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3NO/c1-13(2,3)7-10(20)8-19-12-5-4-9(15)6-11(12)14(16,17)18/h4-6,10,19-20H,7-8H2,1-3H3.
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-2-ol?
1-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-2-ol has a molecular weight of 354.21 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-2-ol is sourced from PubChem (CID 107153157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).