3-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol

C12H15BrF3NO — CID 167795345

IUPAC3-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol
SMILESCC(NCCCO)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H15BrF3NO/c1-8(17-5-2-6-18)10-7-9(12(14,15)16)3-4-11(10)13/h3-4,7-8,17-18H,2,5-6H2,1H3
InChIKeyHNCLALJJUMFAIK-UHFFFAOYSA-N
MW326.16 g/mol
LogP3.50
Rot. Bonds5

About 3-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol

3-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol (PubChem CID 167795345) has the molecular formula C12H15BrF3NO and a molecular weight of 326.16 g/mol. Its IUPAC name is 3-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol.

Molecular Properties

Compound Name3-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol
PubChem CID167795345
Molecular FormulaC12H15BrF3NO
Molecular Weight326.16 g/mol
Exact Mass325.03
IUPAC Name3-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol
SMILESCC(NCCCO)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H15BrF3NO/c1-8(17-5-2-6-18)10-7-9(12(14,15)16)3-4-11(10)13/h3-4,7-8,17-18H,2,5-6H2,1H3
InChIKeyHNCLALJJUMFAIK-UHFFFAOYSA-N
XLogP3.50
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-2-ol
CID 167890837
(2S)-2-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol
CID 167970384
(4S)-4-amino-4-[2-bromo-5-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 171226799
1-[2-bromo-5-(trifluoromethyl)phenyl]ethanamine
CID 43825554
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylpropan-1-amine
CID 114979431
(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-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethyl-3-methylpentan-1-amine
CID 115846100
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methylpentan-1-amine
CID 115832928
1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol
CID 115811105
3-[1-(2,4-dimethylphenyl)ethylamino]propan-1-ol
CID 43206550
N-[1-[2-bromo-5-(trifluoromethyl)phenyl]-2-cyclopropylethyl]propan-1-amine
CID 104986363

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol?
The IUPAC name of 3-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol (CID 167795345) is 3-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol.
What is the SMILES notation for 3-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol?
The canonical SMILES for 3-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol is CC(NCCCO)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 3-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol?
The InChIKey is HNCLALJJUMFAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO/c1-8(17-5-2-6-18)10-7-9(12(14,15)16)3-4-11(10)13/h3-4,7-8,17-18H,2,5-6H2,1H3.
What are the key properties of 3-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol?
3-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol has a molecular weight of 326.16 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol is sourced from PubChem (CID 167795345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).