4-[(3-bromo-4-fluorophenyl)methylamino]-1-methoxybutan-2-ol

C12H17BrFNO2 — CID 103876406

IUPAC4-[(3-bromo-4-fluorophenyl)methylamino]-1-methoxybutan-2-ol
SMILESCOCC(O)CCNCc1ccc(F)c(Br)c1
InChIInChI=1S/C12H17BrFNO2/c1-17-8-10(16)4-5-15-7-9-2-3-12(14)11(13)6-9/h2-3,6,10,15-16H,4-5,7-8H2,1H3
InChIKeyZXAVXQCMLVCFKV-UHFFFAOYSA-N
MW306.18 g/mol
LogP2.08
Rot. Bonds7

About 4-[(3-bromo-4-fluorophenyl)methylamino]-1-methoxybutan-2-ol

4-[(3-bromo-4-fluorophenyl)methylamino]-1-methoxybutan-2-ol (PubChem CID 103876406) has the molecular formula C12H17BrFNO2 and a molecular weight of 306.18 g/mol. Its IUPAC name is 4-[(3-bromo-4-fluorophenyl)methylamino]-1-methoxybutan-2-ol.

Molecular Properties

Compound Name4-[(3-bromo-4-fluorophenyl)methylamino]-1-methoxybutan-2-ol
PubChem CID103876406
Molecular FormulaC12H17BrFNO2
Molecular Weight306.18 g/mol
Exact Mass305.04
IUPAC Name4-[(3-bromo-4-fluorophenyl)methylamino]-1-methoxybutan-2-ol
SMILESCOCC(O)CCNCc1ccc(F)c(Br)c1
InChIInChI=1S/C12H17BrFNO2/c1-17-8-10(16)4-5-15-7-9-2-3-12(14)11(13)6-9/h2-3,6,10,15-16H,4-5,7-8H2,1H3
InChIKeyZXAVXQCMLVCFKV-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

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-fluoro-4-nitrophenyl)methylamino]-1-methoxybutan-2-ol
CID 106246711
N'-[(3-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
CID 107951104
4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methoxyphenol
CID 103953827
N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 115604418
1-(3-bromo-4-fluorophenyl)-5-methoxypentan-2-ol
CID 65092433
N-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 28681813
1-methoxy-4-[(2,4,5-trifluorophenyl)methylamino]butan-2-ol
CID 103876226
1-[(3-fluoro-4-methoxyphenyl)methylamino]pentan-3-ol
CID 115703077
N'-[(3-bromo-4-fluorophenyl)methyl]-N-ethylethane-1,2-diamine
CID 107951053
4-[[4-(dimethylamino)phenyl]methylamino]-1-methoxybutan-2-ol
CID 103876190
1-[2-bromo-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol
CID 63928342
4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1-methoxybutan-2-ol
CID 103876432

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-fluorophenyl)methylamino]-1-methoxybutan-2-ol?
The IUPAC name of 4-[(3-bromo-4-fluorophenyl)methylamino]-1-methoxybutan-2-ol (CID 103876406) is 4-[(3-bromo-4-fluorophenyl)methylamino]-1-methoxybutan-2-ol.
What is the SMILES notation for 4-[(3-bromo-4-fluorophenyl)methylamino]-1-methoxybutan-2-ol?
The canonical SMILES for 4-[(3-bromo-4-fluorophenyl)methylamino]-1-methoxybutan-2-ol is COCC(O)CCNCc1ccc(F)c(Br)c1.
What is the InChIKey of 4-[(3-bromo-4-fluorophenyl)methylamino]-1-methoxybutan-2-ol?
The InChIKey is ZXAVXQCMLVCFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO2/c1-17-8-10(16)4-5-15-7-9-2-3-12(14)11(13)6-9/h2-3,6,10,15-16H,4-5,7-8H2,1H3.
What are the key properties of 4-[(3-bromo-4-fluorophenyl)methylamino]-1-methoxybutan-2-ol?
4-[(3-bromo-4-fluorophenyl)methylamino]-1-methoxybutan-2-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 4-[(3-bromo-4-fluorophenyl)methylamino]-1-methoxybutan-2-ol is sourced from PubChem (CID 103876406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).