5-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-1-ol

C14H19BrF3NO — CID 106145068

IUPAC5-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-1-ol
SMILESCC(C)(CCCO)CNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H19BrF3NO/c1-13(2,6-3-7-20)9-19-12-5-4-10(15)8-11(12)14(16,17)18/h4-5,8,19-20H,3,6-7,9H2,1-2H3
InChIKeyABHWLWHUXFTQOK-UHFFFAOYSA-N
MW354.21 g/mol
LogP4.68
Rot. Bonds6

About 5-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-1-ol

5-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-1-ol (PubChem CID 106145068) has the molecular formula C14H19BrF3NO and a molecular weight of 354.21 g/mol. Its IUPAC name is 5-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name5-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-1-ol
PubChem CID106145068
Molecular FormulaC14H19BrF3NO
Molecular Weight354.21 g/mol
Exact Mass353.06
IUPAC Name5-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-1-ol
SMILESCC(C)(CCCO)CNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H19BrF3NO/c1-13(2,6-3-7-20)9-19-12-5-4-10(15)8-11(12)14(16,17)18/h4-5,8,19-20H,3,6-7,9H2,1-2H3
InChIKeyABHWLWHUXFTQOK-UHFFFAOYSA-N
XLogP4.68
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
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

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Related Compounds

1-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropan-2-ol
CID 60886097
4-bromo-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)aniline
CID 59557088
4-bromo-N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)aniline
CID 115513559
4-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 60792864
4-[5-bromo-2-(trifluoromethyl)anilino]butan-1-ol
CID 107286675
5-[4-amino-3-(trifluoromethyl)anilino]-4,4-dimethylpentan-1-ol
CID 106141163
3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]hexan-1-ol
CID 106115734
methyl 2-[4-bromo-2-(trifluoromethyl)anilino]acetate
CID 60790807
N'-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethylpropane-1,3-diamine
CID 65483236
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
1-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-2-ol
CID 107153157

Frequently Asked Questions

What is the IUPAC name of 5-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-1-ol?
The IUPAC name of 5-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-1-ol (CID 106145068) is 5-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-1-ol.
What is the SMILES notation for 5-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-1-ol?
The canonical SMILES for 5-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-1-ol is CC(C)(CCCO)CNc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 5-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-1-ol?
The InChIKey is ABHWLWHUXFTQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3NO/c1-13(2,6-3-7-20)9-19-12-5-4-10(15)8-11(12)14(16,17)18/h4-5,8,19-20H,3,6-7,9H2,1-2H3.
What are the key properties of 5-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-1-ol?
5-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-1-ol has a molecular weight of 354.21 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 106145068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).