N-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methoxybutan-1-amine

C12H16BrClFNO — CID 106242697

IUPACN-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methoxybutan-1-amine
SMILESCOCC(Cl)CCNCc1cc(F)cc(Br)c1
InChIInChI=1S/C12H16BrClFNO/c1-17-8-11(14)2-3-16-7-9-4-10(13)6-12(15)5-9/h4-6,11,16H,2-3,7-8H2,1H3
InChIKeyNSRUSSOFHOLLKN-UHFFFAOYSA-N
MW324.62 g/mol
LogP3.32
Rot. Bonds7

About N-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methoxybutan-1-amine

N-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methoxybutan-1-amine (PubChem CID 106242697) has the molecular formula C12H16BrClFNO and a molecular weight of 324.62 g/mol. Its IUPAC name is N-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methoxybutan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methoxybutan-1-amine
PubChem CID106242697
Molecular FormulaC12H16BrClFNO
Molecular Weight324.62 g/mol
Exact Mass323.01
IUPAC NameN-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methoxybutan-1-amine
SMILESCOCC(Cl)CCNCc1cc(F)cc(Br)c1
InChIInChI=1S/C12H16BrClFNO/c1-17-8-11(14)2-3-16-7-9-4-10(13)6-12(15)5-9/h4-6,11,16H,2-3,7-8H2,1H3
InChIKeyNSRUSSOFHOLLKN-UHFFFAOYSA-N
XLogP3.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.62
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-5-fluorophenyl)methyl]-3-chlorobutan-1-amine
CID 79709186
N-[(3-bromo-5-fluorophenyl)methyl]-4-methoxybutan-1-amine
CID 79710180
N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine
CID 43248382
2-bromo-N-[(3-bromo-5-fluorophenyl)methyl]ethanamine
CID 114505284
N-[(3-bromo-5-fluorophenyl)methyl]-3-phenylbutan-1-amine
CID 79710629
3-chloro-N-[(2,6-difluorophenyl)methyl]-4-methoxybutan-1-amine
CID 106242412
N-[(3-bromo-5-fluorophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 104760534
1-[(3-bromo-5-fluorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
CID 114164721
3-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methoxybutan-1-amine
CID 114163014
N-[(3,5-difluorophenyl)methyl]-3-methylbutan-1-amine
CID 21355559
N-[(3-bromo-5-fluorophenyl)methyl]-3-phenoxypropan-1-amine
CID 79710112
methyl 3-[(3-bromo-5-fluorophenyl)methylamino]-2,2-dimethylpropanoate
CID 114283744

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methoxybutan-1-amine?
The IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methoxybutan-1-amine (CID 106242697) is N-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methoxybutan-1-amine.
What is the SMILES notation for N-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methoxybutan-1-amine?
The canonical SMILES for N-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methoxybutan-1-amine is COCC(Cl)CCNCc1cc(F)cc(Br)c1.
What is the InChIKey of N-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methoxybutan-1-amine?
The InChIKey is NSRUSSOFHOLLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClFNO/c1-17-8-11(14)2-3-16-7-9-4-10(13)6-12(15)5-9/h4-6,11,16H,2-3,7-8H2,1H3.
What are the key properties of N-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methoxybutan-1-amine?
N-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methoxybutan-1-amine has a molecular weight of 324.62 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methoxybutan-1-amine is sourced from PubChem (CID 106242697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).