3-[1-(2-bromo-4-fluorophenyl)ethylamino]butan-1-ol

C12H17BrFNO — CID 115722179

IUPAC3-[1-(2-bromo-4-fluorophenyl)ethylamino]butan-1-ol
SMILESCC(CCO)NC(C)c1ccc(F)cc1Br
InChIInChI=1S/C12H17BrFNO/c1-8(5-6-16)15-9(2)11-4-3-10(14)7-12(11)13/h3-4,7-9,15-16H,5-6H2,1-2H3
InChIKeyOUVRKNYSXMUAPO-UHFFFAOYSA-N
MW290.18 g/mol
LogP3.01
Rot. Bonds5

About 3-[1-(2-bromo-4-fluorophenyl)ethylamino]butan-1-ol

3-[1-(2-bromo-4-fluorophenyl)ethylamino]butan-1-ol (PubChem CID 115722179) has the molecular formula C12H17BrFNO and a molecular weight of 290.18 g/mol. Its IUPAC name is 3-[1-(2-bromo-4-fluorophenyl)ethylamino]butan-1-ol.

Molecular Properties

Compound Name3-[1-(2-bromo-4-fluorophenyl)ethylamino]butan-1-ol
PubChem CID115722179
Molecular FormulaC12H17BrFNO
Molecular Weight290.18 g/mol
Exact Mass289.05
IUPAC Name3-[1-(2-bromo-4-fluorophenyl)ethylamino]butan-1-ol
SMILESCC(CCO)NC(C)c1ccc(F)cc1Br
InChIInChI=1S/C12H17BrFNO/c1-8(5-6-16)15-9(2)11-4-3-10(14)7-12(11)13/h3-4,7-9,15-16H,5-6H2,1-2H3
InChIKeyOUVRKNYSXMUAPO-UHFFFAOYSA-N
XLogP3.01
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[1-(2-bromo-4-fluorophenyl)ethylamino]propan-1-ol
CID 103778517
N-[1-(2-bromo-4-fluorophenyl)ethyl]-4,4,4-trifluorobutan-2-amine
CID 104860307
3-[1-(2-bromo-4-fluorophenyl)ethylamino]-2-methylbutan-1-ol
CID 113261992
N-[1-(2-bromo-4-fluorophenyl)ethyl]-1-methoxypropan-2-amine
CID 115704341
(3R)-3-[1-(5-bromo-2-fluorophenyl)ethylamino]butan-1-ol
CID 103871607
4-[1-(2-bromo-4-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol
CID 103787544
3-[1-(3-bromo-4-fluorophenyl)ethylamino]butan-1-ol
CID 81339647
3-[(2-bromo-4-fluorophenyl)methylamino]butan-1-ol
CID 81421994
3-amino-3-(2-bromo-4-fluorophenyl)propan-1-ol
CID 84706428
5-[1-(2-bromo-4-fluorophenyl)ethylamino]-4,4-dimethylpentan-1-ol
CID 103898959
5-fluoro-2-[1-(pentan-2-ylamino)ethyl]phenol
CID 63066523
2-[1-(2-bromo-4-fluorophenyl)ethylamino]-3-methylbutanamide
CID 106344381

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-bromo-4-fluorophenyl)ethylamino]butan-1-ol?
The IUPAC name of 3-[1-(2-bromo-4-fluorophenyl)ethylamino]butan-1-ol (CID 115722179) is 3-[1-(2-bromo-4-fluorophenyl)ethylamino]butan-1-ol.
What is the SMILES notation for 3-[1-(2-bromo-4-fluorophenyl)ethylamino]butan-1-ol?
The canonical SMILES for 3-[1-(2-bromo-4-fluorophenyl)ethylamino]butan-1-ol is CC(CCO)NC(C)c1ccc(F)cc1Br.
What is the InChIKey of 3-[1-(2-bromo-4-fluorophenyl)ethylamino]butan-1-ol?
The InChIKey is OUVRKNYSXMUAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO/c1-8(5-6-16)15-9(2)11-4-3-10(14)7-12(11)13/h3-4,7-9,15-16H,5-6H2,1-2H3.
What are the key properties of 3-[1-(2-bromo-4-fluorophenyl)ethylamino]butan-1-ol?
3-[1-(2-bromo-4-fluorophenyl)ethylamino]butan-1-ol has a molecular weight of 290.18 g/mol, XLogP of 3.01, 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-4-fluorophenyl)ethylamino]butan-1-ol is sourced from PubChem (CID 115722179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).