(3R)-3-[1-(5-bromo-2-fluorophenyl)ethylamino]butan-1-ol

C12H17BrFNO — CID 103871607

IUPAC(3R)-3-[1-(5-bromo-2-fluorophenyl)ethylamino]butan-1-ol
SMILESCC(N[C@H](C)CCO)c1cc(Br)ccc1F
InChIInChI=1S/C12H17BrFNO/c1-8(5-6-16)15-9(2)11-7-10(13)3-4-12(11)14/h3-4,7-9,15-16H,5-6H2,1-2H3/t8-,9?/m1/s1
InChIKeyJAKWRBPSROOARQ-VEDVMXKPSA-N
MW290.18 g/mol
LogP3.01
Rot. Bonds5

About (3R)-3-[1-(5-bromo-2-fluorophenyl)ethylamino]butan-1-ol

(3R)-3-[1-(5-bromo-2-fluorophenyl)ethylamino]butan-1-ol (PubChem CID 103871607) has the molecular formula C12H17BrFNO and a molecular weight of 290.18 g/mol. Its IUPAC name is (3R)-3-[1-(5-bromo-2-fluorophenyl)ethylamino]butan-1-ol.

Molecular Properties

Compound Name(3R)-3-[1-(5-bromo-2-fluorophenyl)ethylamino]butan-1-ol
PubChem CID103871607
Molecular FormulaC12H17BrFNO
Molecular Weight290.18 g/mol
Exact Mass289.05
IUPAC Name(3R)-3-[1-(5-bromo-2-fluorophenyl)ethylamino]butan-1-ol
SMILESCC(N[C@H](C)CCO)c1cc(Br)ccc1F
InChIInChI=1S/C12H17BrFNO/c1-8(5-6-16)15-9(2)11-7-10(13)3-4-12(11)14/h3-4,7-9,15-16H,5-6H2,1-2H3/t8-,9?/m1/s1
InChIKeyJAKWRBPSROOARQ-VEDVMXKPSA-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

3-[1-(2-bromo-4-fluorophenyl)ethylamino]butan-1-ol
CID 115722179
3-[1-(3-bromo-4-fluorophenyl)ethylamino]butan-1-ol
CID 81339647
3-[1-(3,4-difluorophenyl)ethylamino]butan-1-ol
CID 79145040
N-[1-(5-bromo-2-fluorophenyl)ethyl]-1-methoxybutan-2-amine
CID 81338305
1-[1-(5-bromo-2-fluorophenyl)ethylamino]propan-2-ol
CID 81307148
2-(5-bromo-2-fluorophenyl)propan-1-ol
CID 82972861
2-[1-(5-bromo-2-fluorophenyl)ethylamino]-N-methylpropanamide
CID 81327934
N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-phenylbutan-2-amine
CID 82963507
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propan-1-ol;hydrochloride
CID 171220171
(2R)-2-[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]propan-1-ol
CID 93082624
4-bromo-2-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]phenol
CID 104583031
N-[1-(2,5-difluorophenyl)ethyl]pentan-2-amine
CID 43191491

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[1-(5-bromo-2-fluorophenyl)ethylamino]butan-1-ol?
The IUPAC name of (3R)-3-[1-(5-bromo-2-fluorophenyl)ethylamino]butan-1-ol (CID 103871607) is (3R)-3-[1-(5-bromo-2-fluorophenyl)ethylamino]butan-1-ol.
What is the SMILES notation for (3R)-3-[1-(5-bromo-2-fluorophenyl)ethylamino]butan-1-ol?
The canonical SMILES for (3R)-3-[1-(5-bromo-2-fluorophenyl)ethylamino]butan-1-ol is CC(N[C@H](C)CCO)c1cc(Br)ccc1F.
What is the InChIKey of (3R)-3-[1-(5-bromo-2-fluorophenyl)ethylamino]butan-1-ol?
The InChIKey is JAKWRBPSROOARQ-VEDVMXKPSA-N. The full InChI is InChI=1S/C12H17BrFNO/c1-8(5-6-16)15-9(2)11-7-10(13)3-4-12(11)14/h3-4,7-9,15-16H,5-6H2,1-2H3/t8-,9?/m1/s1.
What are the key properties of (3R)-3-[1-(5-bromo-2-fluorophenyl)ethylamino]butan-1-ol?
(3R)-3-[1-(5-bromo-2-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 (3R)-3-[1-(5-bromo-2-fluorophenyl)ethylamino]butan-1-ol is sourced from PubChem (CID 103871607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).