(2S)-2-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol

C12H15BrF3NO — CID 167970384

IUPAC(2S)-2-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol
SMILESCC(N[C@@H](C)CO)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H15BrF3NO/c1-7(6-18)17-8(2)10-5-9(12(14,15)16)3-4-11(10)13/h3-5,7-8,17-18H,6H2,1-2H3/t7-,8?/m0/s1
InChIKeyXWHDQPVWXPXMAX-JAMMHHFISA-N
MW326.16 g/mol
LogP3.50
Rot. Bonds4

About (2S)-2-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol

(2S)-2-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol (PubChem CID 167970384) has the molecular formula C12H15BrF3NO and a molecular weight of 326.16 g/mol. Its IUPAC name is (2S)-2-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol
PubChem CID167970384
Molecular FormulaC12H15BrF3NO
Molecular Weight326.16 g/mol
Exact Mass325.03
IUPAC Name(2S)-2-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol
SMILESCC(N[C@@H](C)CO)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H15BrF3NO/c1-7(6-18)17-8(2)10-5-9(12(14,15)16)3-4-11(10)13/h3-5,7-8,17-18H,6H2,1-2H3/t7-,8?/m0/s1
InChIKeyXWHDQPVWXPXMAX-JAMMHHFISA-N
XLogP3.50
TPSA32.26 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 ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol
CID 167795345
1-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-2-ol
CID 167890837
(2R)-2-amino-2-[2-bromo-5-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171226794
(2R)-2-[1-(2-bromo-4-fluorophenyl)ethylamino]propan-1-ol
CID 103778517
1-[2-bromo-5-(trifluoromethyl)phenyl]ethanamine
CID 43825554
2-[2-bromo-4-(trifluoromethyl)anilino]-3-methylbutan-1-ol
CID 115511777
(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 28501880
(4S)-4-amino-4-[2-bromo-5-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 171226799
4-bromo-5-fluoro-2-[1-[[(2R)-1-hydroxypropan-2-yl]amino]ethyl]phenol
CID 104581898
methyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
CID 171865308
1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol
CID 115811105
4-bromo-2-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]phenol
CID 104583031

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol?
The IUPAC name of (2S)-2-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol (CID 167970384) is (2S)-2-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol.
What is the SMILES notation for (2S)-2-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol?
The canonical SMILES for (2S)-2-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol is CC(N[C@@H](C)CO)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of (2S)-2-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol?
The InChIKey is XWHDQPVWXPXMAX-JAMMHHFISA-N. The full InChI is InChI=1S/C12H15BrF3NO/c1-7(6-18)17-8(2)10-5-9(12(14,15)16)3-4-11(10)13/h3-5,7-8,17-18H,6H2,1-2H3/t7-,8?/m0/s1.
What are the key properties of (2S)-2-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol?
(2S)-2-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol has a molecular weight of 326.16 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol is sourced from PubChem (CID 167970384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).