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

C12H15BrF3NO — CID 167890837

IUPAC1-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-2-ol
SMILESCC(O)CNC(C)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H15BrF3NO/c1-7(18)6-17-8(2)10-5-9(12(14,15)16)3-4-11(10)13/h3-5,7-8,17-18H,6H2,1-2H3
InChIKeyOQOAJTZTUBGMCQ-UHFFFAOYSA-N
MW326.16 g/mol
LogP3.50
Rot. Bonds4

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

1-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-2-ol (PubChem CID 167890837) has the molecular formula C12H15BrF3NO and a molecular weight of 326.16 g/mol. Its IUPAC name is 1-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-2-ol
PubChem CID167890837
Molecular FormulaC12H15BrF3NO
Molecular Weight326.16 g/mol
Exact Mass325.03
IUPAC Name1-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-2-ol
SMILESCC(O)CNC(C)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H15BrF3NO/c1-7(18)6-17-8(2)10-5-9(12(14,15)16)3-4-11(10)13/h3-5,7-8,17-18H,6H2,1-2H3
InChIKeyOQOAJTZTUBGMCQ-UHFFFAOYSA-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
(2S)-2-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol
CID 167970384
1-[2-bromo-5-(trifluoromethyl)phenyl]ethanamine
CID 43825554
1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol
CID 115811105
(2R)-2-amino-2-[2-bromo-5-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171226794
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylprop-2-yn-1-amine
CID 104995389
1-[1-(5-bromo-2-fluorophenyl)ethylamino]propan-2-ol
CID 81307148
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylpropan-1-amine
CID 114979431
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethyl-3-methylpentan-1-amine
CID 115846100
(2R)-2-[2-bromo-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 131586702
1-[2-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
CID 104992641
(2S)-2-[2-bromo-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 131441152

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-2-ol?
The IUPAC name of 1-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-2-ol (CID 167890837) is 1-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-2-ol.
What is the SMILES notation for 1-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-2-ol?
The canonical SMILES for 1-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-2-ol is CC(O)CNC(C)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 1-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-2-ol?
The InChIKey is OQOAJTZTUBGMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO/c1-7(18)6-17-8(2)10-5-9(12(14,15)16)3-4-11(10)13/h3-5,7-8,17-18H,6H2,1-2H3.
What are the key properties of 1-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-2-ol?
1-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-2-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 1-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-2-ol is sourced from PubChem (CID 167890837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).