(2S)-2-[(4-bromo-2-fluorophenyl)methylamino]butan-1-ol

C11H15BrFNO — CID 51863621

IUPAC(2S)-2-[(4-bromo-2-fluorophenyl)methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1ccc(Br)cc1F
InChIInChI=1S/C11H15BrFNO/c1-2-10(7-15)14-6-8-3-4-9(12)5-11(8)13/h3-5,10,14-15H,2,6-7H2,1H3/t10-/m0/s1
InChIKeyDAPBJUDCNLISBQ-JTQLQIEISA-N
MW276.15 g/mol
LogP2.45
Rot. Bonds5

About (2S)-2-[(4-bromo-2-fluorophenyl)methylamino]butan-1-ol

(2S)-2-[(4-bromo-2-fluorophenyl)methylamino]butan-1-ol (PubChem CID 51863621) has the molecular formula C11H15BrFNO and a molecular weight of 276.15 g/mol. Its IUPAC name is (2S)-2-[(4-bromo-2-fluorophenyl)methylamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(4-bromo-2-fluorophenyl)methylamino]butan-1-ol
PubChem CID51863621
Molecular FormulaC11H15BrFNO
Molecular Weight276.15 g/mol
Exact Mass275.03
IUPAC Name(2S)-2-[(4-bromo-2-fluorophenyl)methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1ccc(Br)cc1F
InChIInChI=1S/C11H15BrFNO/c1-2-10(7-15)14-6-8-3-4-9(12)5-11(8)13/h3-5,10,14-15H,2,6-7H2,1H3/t10-/m0/s1
InChIKeyDAPBJUDCNLISBQ-JTQLQIEISA-N
XLogP2.45
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.15
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide
CID 43499793
N-[(4-bromo-2-fluorophenyl)methyl]-3-ethylpentan-2-amine
CID 63842766
3-[(5-bromo-2-fluorophenyl)methylamino]pentan-1-ol
CID 111449155
(2R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 40727200
(2R)-2-[(5-chloro-2-fluorophenyl)methylamino]butan-1-ol
CID 96910013
N-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 43242831
N-[(4-bromo-2-fluorophenyl)methyl]ethanamine;ethane
CID 143672674
3-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103949915
methyl 2-[(4-bromo-2-fluorophenyl)methylamino]-3-methylpentanoate
CID 43230998
(2R)-2-[(2,3-difluorophenyl)methylamino]butan-1-ol
CID 93043909
N-[(4-bromo-2-fluorophenyl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 65049646
1-(4-bromo-2-fluorophenyl)-N-methylmethanamine
CID 43090177

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromo-2-fluorophenyl)methylamino]butan-1-ol?
The IUPAC name of (2S)-2-[(4-bromo-2-fluorophenyl)methylamino]butan-1-ol (CID 51863621) is (2S)-2-[(4-bromo-2-fluorophenyl)methylamino]butan-1-ol.
What is the SMILES notation for (2S)-2-[(4-bromo-2-fluorophenyl)methylamino]butan-1-ol?
The canonical SMILES for (2S)-2-[(4-bromo-2-fluorophenyl)methylamino]butan-1-ol is CC[C@@H](CO)NCc1ccc(Br)cc1F.
What is the InChIKey of (2S)-2-[(4-bromo-2-fluorophenyl)methylamino]butan-1-ol?
The InChIKey is DAPBJUDCNLISBQ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15BrFNO/c1-2-10(7-15)14-6-8-3-4-9(12)5-11(8)13/h3-5,10,14-15H,2,6-7H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-2-[(4-bromo-2-fluorophenyl)methylamino]butan-1-ol?
(2S)-2-[(4-bromo-2-fluorophenyl)methylamino]butan-1-ol has a molecular weight of 276.15 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromo-2-fluorophenyl)methylamino]butan-1-ol is sourced from PubChem (CID 51863621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).