3-[(4-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol

C12H17BrFNO2 — CID 103773727

IUPAC3-[(4-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol
SMILESCOCC(CCO)NCc1ccc(Br)c(F)c1
InChIInChI=1S/C12H17BrFNO2/c1-17-8-10(4-5-16)15-7-9-2-3-11(13)12(14)6-9/h2-3,6,10,15-16H,4-5,7-8H2,1H3
InChIKeyQVDVBSYGEIJDMJ-UHFFFAOYSA-N
MW306.18 g/mol
LogP2.08
Rot. Bonds7

About 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol

3-[(4-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol (PubChem CID 103773727) has the molecular formula C12H17BrFNO2 and a molecular weight of 306.18 g/mol. Its IUPAC name is 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol.

Molecular Properties

Compound Name3-[(4-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol
PubChem CID103773727
Molecular FormulaC12H17BrFNO2
Molecular Weight306.18 g/mol
Exact Mass305.04
IUPAC Name3-[(4-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol
SMILESCOCC(CCO)NCc1ccc(Br)c(F)c1
InChIInChI=1S/C12H17BrFNO2/c1-17-8-10(4-5-16)15-7-9-2-3-11(13)12(14)6-9/h2-3,6,10,15-16H,4-5,7-8H2,1H3
InChIKeyQVDVBSYGEIJDMJ-UHFFFAOYSA-N
XLogP2.08
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid
CID 106162247
3-[(4-bromo-3-fluorophenyl)methylamino]butan-1-ol
CID 81002994
4-methoxy-3-[[3-(methoxymethyl)phenyl]methylamino]butan-1-ol
CID 113243238
4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 81002997
2-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid
CID 81436719
3-[(4-bromo-3-fluorophenyl)methylamino]pentanenitrile
CID 81436828
(2S)-2-[(4-bromo-3-fluorophenyl)methylamino]-3-phenylpropan-1-ol
CID 102610133
2-[(4-bromo-3-fluorophenyl)methylamino]-3-phenylpropan-1-ol
CID 81002992
(2R)-N-[(4-bromo-3-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 97357883
3-[(2-chloro-4-fluorophenyl)methylamino]-4-methoxybutan-1-ol
CID 103793171
N-[(4-bromo-3-fluorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)ethanamine
CID 80997736
4-methoxy-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]butan-1-ol
CID 106156668

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol?
The IUPAC name of 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol (CID 103773727) is 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol.
What is the SMILES notation for 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol?
The canonical SMILES for 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol is COCC(CCO)NCc1ccc(Br)c(F)c1.
What is the InChIKey of 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol?
The InChIKey is QVDVBSYGEIJDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO2/c1-17-8-10(4-5-16)15-7-9-2-3-11(13)12(14)6-9/h2-3,6,10,15-16H,4-5,7-8H2,1H3.
What are the key properties of 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol?
3-[(4-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol has a molecular weight of 306.18 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol is sourced from PubChem (CID 103773727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).