3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]hexan-1-ol

C14H19BrF3NO — CID 106115734

IUPAC3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]hexan-1-ol
SMILESCCCC(CCO)CNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H19BrF3NO/c1-2-3-10(6-7-20)9-19-13-5-4-11(15)8-12(13)14(16,17)18/h4-5,8,10,19-20H,2-3,6-7,9H2,1H3
InChIKeyMMKHJHVPFVXORS-UHFFFAOYSA-N
MW354.21 g/mol
LogP4.68
Rot. Bonds7

About 3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]hexan-1-ol

3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]hexan-1-ol (PubChem CID 106115734) has the molecular formula C14H19BrF3NO and a molecular weight of 354.21 g/mol. Its IUPAC name is 3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]hexan-1-ol.

Molecular Properties

Compound Name3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]hexan-1-ol
PubChem CID106115734
Molecular FormulaC14H19BrF3NO
Molecular Weight354.21 g/mol
Exact Mass353.06
IUPAC Name3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]hexan-1-ol
SMILESCCCC(CCO)CNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H19BrF3NO/c1-2-3-10(6-7-20)9-19-13-5-4-11(15)8-12(13)14(16,17)18/h4-5,8,10,19-20H,2-3,6-7,9H2,1H3
InChIKeyMMKHJHVPFVXORS-UHFFFAOYSA-N
XLogP4.68
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
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

4-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 60792864
4-bromo-2-[2-(2-hydroxyethyl)pentylamino]benzonitrile
CID 106115782
1-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-2-ol
CID 107153157
2-[4-bromo-2-(trifluoromethyl)anilino]pentanoic acid
CID 65484577
1-[5-bromo-2-(trifluoromethyl)anilino]pentan-2-ol
CID 107286594
3-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropanamide
CID 60790963
1-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropan-2-ol
CID 60886097
ethyl 2-[4-bromo-2-(trifluoromethyl)anilino]pentanoate
CID 83035937
5-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-1-ol
CID 106145068
4-bromo-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)aniline
CID 59557088
2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentan-1-ol
CID 65485566
4-bromo-N-[(4-ethylphenyl)methyl]-2-(trifluoromethyl)aniline
CID 60791438

Frequently Asked Questions

What is the IUPAC name of 3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]hexan-1-ol?
The IUPAC name of 3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]hexan-1-ol (CID 106115734) is 3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]hexan-1-ol.
What is the SMILES notation for 3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]hexan-1-ol?
The canonical SMILES for 3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]hexan-1-ol is CCCC(CCO)CNc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]hexan-1-ol?
The InChIKey is MMKHJHVPFVXORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3NO/c1-2-3-10(6-7-20)9-19-13-5-4-11(15)8-12(13)14(16,17)18/h4-5,8,10,19-20H,2-3,6-7,9H2,1H3.
What are the key properties of 3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]hexan-1-ol?
3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]hexan-1-ol has a molecular weight of 354.21 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]hexan-1-ol is sourced from PubChem (CID 106115734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).