2-(aminomethyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]butan-1-ol

C12H15BrF3NO — CID 107333682

IUPAC2-(aminomethyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]butan-1-ol
SMILESCCC(CN)C(O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H15BrF3NO/c1-2-7(6-17)11(18)9-4-3-8(13)5-10(9)12(14,15)16/h3-5,7,11,18H,2,6,17H2,1H3
InChIKeyDHNYYWFJUAVQEC-UHFFFAOYSA-N
MW326.16 g/mol
LogP3.49
Rot. Bonds4

About 2-(aminomethyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]butan-1-ol

2-(aminomethyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]butan-1-ol (PubChem CID 107333682) has the molecular formula C12H15BrF3NO and a molecular weight of 326.16 g/mol. Its IUPAC name is 2-(aminomethyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]butan-1-ol.

Molecular Properties

Compound Name2-(aminomethyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]butan-1-ol
PubChem CID107333682
Molecular FormulaC12H15BrF3NO
Molecular Weight326.16 g/mol
Exact Mass325.03
IUPAC Name2-(aminomethyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]butan-1-ol
SMILESCCC(CN)C(O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H15BrF3NO/c1-2-7(6-17)11(18)9-4-3-8(13)5-10(9)12(14,15)16/h3-5,7,11,18H,2,6,17H2,1H3
InChIKeyDHNYYWFJUAVQEC-UHFFFAOYSA-N
XLogP3.49
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-1-(2,4-dibromophenyl)butan-1-ol
CID 107955010
methyl 3-[4-bromo-2-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
CID 171865195
ethyl 2-[4-bromo-2-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117108846
1-[4-bromo-2-(trifluoromethyl)phenyl]hexan-1-amine
CID 55187013
1-[4-bromo-2-(trifluoromethyl)phenyl]-2-ethoxyethanamine
CID 79574373
2-(aminomethyl)-1-(2,4-dibromophenyl)pentan-1-ol
CID 107955052
methyl 4-[4-bromo-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171896734
2-(aminomethyl)-1-(2,4-difluorophenyl)butan-1-ol
CID 65187853
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 62690862
2-(aminomethyl)-1-[2-(trifluoromethyl)phenyl]pentan-1-ol
CID 79411718
2-[4-bromo-2-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
CID 86649634
2-(aminomethyl)-1-(2-chloro-4-methylphenyl)butan-1-ol
CID 106864336

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]butan-1-ol?
The IUPAC name of 2-(aminomethyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]butan-1-ol (CID 107333682) is 2-(aminomethyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]butan-1-ol.
What is the SMILES notation for 2-(aminomethyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]butan-1-ol?
The canonical SMILES for 2-(aminomethyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]butan-1-ol is CCC(CN)C(O)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 2-(aminomethyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]butan-1-ol?
The InChIKey is DHNYYWFJUAVQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO/c1-2-7(6-17)11(18)9-4-3-8(13)5-10(9)12(14,15)16/h3-5,7,11,18H,2,6,17H2,1H3.
What are the key properties of 2-(aminomethyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]butan-1-ol?
2-(aminomethyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]butan-1-ol has a molecular weight of 326.16 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]butan-1-ol is sourced from PubChem (CID 107333682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).