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

C12H15BrF3NO2 — CID 103875738

IUPAC4-[4-bromo-2-(trifluoromethyl)anilino]-1-methoxybutan-2-ol
SMILESCOCC(O)CCNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H15BrF3NO2/c1-19-7-9(18)4-5-17-11-3-2-8(13)6-10(11)12(14,15)16/h2-3,6,9,17-18H,4-5,7H2,1H3
InChIKeyBYSKHDUBCJVEPF-UHFFFAOYSA-N
MW342.16 g/mol
LogP3.28
Rot. Bonds6

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

4-[4-bromo-2-(trifluoromethyl)anilino]-1-methoxybutan-2-ol (PubChem CID 103875738) has the molecular formula C12H15BrF3NO2 and a molecular weight of 342.16 g/mol. Its IUPAC name is 4-[4-bromo-2-(trifluoromethyl)anilino]-1-methoxybutan-2-ol.

Molecular Properties

Compound Name4-[4-bromo-2-(trifluoromethyl)anilino]-1-methoxybutan-2-ol
PubChem CID103875738
Molecular FormulaC12H15BrF3NO2
Molecular Weight342.16 g/mol
Exact Mass341.02
IUPAC Name4-[4-bromo-2-(trifluoromethyl)anilino]-1-methoxybutan-2-ol
SMILESCOCC(O)CCNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H15BrF3NO2/c1-19-7-9(18)4-5-17-11-3-2-8(13)6-10(11)12(14,15)16/h2-3,6,9,17-18H,4-5,7H2,1H3
InChIKeyBYSKHDUBCJVEPF-UHFFFAOYSA-N
XLogP3.28
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.16
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-[[(3S)-3-hydroxy-4-methoxybutyl]amino]benzonitrile
CID 97350234
5-bromo-2-[[(3R)-3-hydroxy-4-methoxybutyl]amino]benzonitrile
CID 97350233
4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-(trifluoromethyl)aniline
CID 112588802
4-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 60792864
2-[4-bromo-2-(trifluoromethyl)anilino]-N-(2-methoxyethyl)acetamide
CID 61487652
1-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-2-ol
CID 107153157
methyl 2-[4-bromo-2-(trifluoromethyl)anilino]acetate
CID 60790807
N-[4-bromo-2-(trifluoromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine
CID 54918575
1-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropan-2-ol
CID 60886097
ethyl 3-[4-bromo-2-(trifluoromethyl)anilino]propanoate
CID 60792217
4-bromo-N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)aniline
CID 115513559
N'-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethylpropane-1,3-diamine
CID 65483236

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-2-(trifluoromethyl)anilino]-1-methoxybutan-2-ol?
The IUPAC name of 4-[4-bromo-2-(trifluoromethyl)anilino]-1-methoxybutan-2-ol (CID 103875738) is 4-[4-bromo-2-(trifluoromethyl)anilino]-1-methoxybutan-2-ol.
What is the SMILES notation for 4-[4-bromo-2-(trifluoromethyl)anilino]-1-methoxybutan-2-ol?
The canonical SMILES for 4-[4-bromo-2-(trifluoromethyl)anilino]-1-methoxybutan-2-ol is COCC(O)CCNc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-[4-bromo-2-(trifluoromethyl)anilino]-1-methoxybutan-2-ol?
The InChIKey is BYSKHDUBCJVEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO2/c1-19-7-9(18)4-5-17-11-3-2-8(13)6-10(11)12(14,15)16/h2-3,6,9,17-18H,4-5,7H2,1H3.
What are the key properties of 4-[4-bromo-2-(trifluoromethyl)anilino]-1-methoxybutan-2-ol?
4-[4-bromo-2-(trifluoromethyl)anilino]-1-methoxybutan-2-ol has a molecular weight of 342.16 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-2-(trifluoromethyl)anilino]-1-methoxybutan-2-ol is sourced from PubChem (CID 103875738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).