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

C13H17BrF3NO — CID 65485566

IUPAC2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentan-1-ol
SMILESCC(C)CC(CO)Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H17BrF3NO/c1-8(2)5-10(7-19)18-12-4-3-9(14)6-11(12)13(15,16)17/h3-4,6,8,10,18-19H,5,7H2,1-2H3
InChIKeyNPQZLAWPUFQFEU-UHFFFAOYSA-N
MW340.18 g/mol
LogP4.29
Rot. Bonds5

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

2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentan-1-ol (PubChem CID 65485566) has the molecular formula C13H17BrF3NO and a molecular weight of 340.18 g/mol. Its IUPAC name is 2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentan-1-ol
PubChem CID65485566
Molecular FormulaC13H17BrF3NO
Molecular Weight340.18 g/mol
Exact Mass339.04
IUPAC Name2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentan-1-ol
SMILESCC(C)CC(CO)Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H17BrF3NO/c1-8(2)5-10(7-19)18-12-4-3-9(14)6-11(12)13(15,16)17/h3-4,6,8,10,18-19H,5,7H2,1-2H3
InChIKeyNPQZLAWPUFQFEU-UHFFFAOYSA-N
XLogP4.29
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-N-[4-bromo-2-(trifluoromethyl)phenyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 65483418
2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentanoic acid
CID 65482829
2-[5-bromo-2-(trifluoromethyl)anilino]-3-methoxypropan-1-ol
CID 106186614
(2S)-2-amino-N-[4-bromo-2-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 61178655
4-bromo-N-(6,6,6-trifluorohexan-2-yl)-2-(trifluoromethyl)aniline
CID 116534532
3-[4-bromo-2-(trifluoromethyl)anilino]-N'-hydroxybutanimidamide
CID 77027358
4-bromo-N-(1-cyclopropylbutan-2-yl)-2-(trifluoromethyl)aniline
CID 65484790
4-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 60792864
1-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-2-ol
CID 107153157
1-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropan-2-ol
CID 60886097
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 62690862
1-[4-bromo-2-(trifluoromethyl)phenyl]-N,3-dimethylbutan-1-amine
CID 63416172

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentan-1-ol?
The IUPAC name of 2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentan-1-ol (CID 65485566) is 2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentan-1-ol.
What is the SMILES notation for 2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentan-1-ol?
The canonical SMILES for 2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentan-1-ol is CC(C)CC(CO)Nc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentan-1-ol?
The InChIKey is NPQZLAWPUFQFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO/c1-8(2)5-10(7-19)18-12-4-3-9(14)6-11(12)13(15,16)17/h3-4,6,8,10,18-19H,5,7H2,1-2H3.
What are the key properties of 2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentan-1-ol?
2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentan-1-ol has a molecular weight of 340.18 g/mol, XLogP of 4.29, 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-methylpentan-1-ol is sourced from PubChem (CID 65485566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).