N-[(3-bromo-5-fluorophenyl)methyl]-3-chlorobutan-1-amine

C11H14BrClFN — CID 79709186

IUPACN-[(3-bromo-5-fluorophenyl)methyl]-3-chlorobutan-1-amine
SMILESCC(Cl)CCNCc1cc(F)cc(Br)c1
InChIInChI=1S/C11H14BrClFN/c1-8(13)2-3-15-7-9-4-10(12)6-11(14)5-9/h4-6,8,15H,2-3,7H2,1H3
InChIKeyXRLAFDAWCWNFMG-UHFFFAOYSA-N
MW294.60 g/mol
LogP3.70
Rot. Bonds5

About N-[(3-bromo-5-fluorophenyl)methyl]-3-chlorobutan-1-amine

N-[(3-bromo-5-fluorophenyl)methyl]-3-chlorobutan-1-amine (PubChem CID 79709186) has the molecular formula C11H14BrClFN and a molecular weight of 294.60 g/mol. Its IUPAC name is N-[(3-bromo-5-fluorophenyl)methyl]-3-chlorobutan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-fluorophenyl)methyl]-3-chlorobutan-1-amine
PubChem CID79709186
Molecular FormulaC11H14BrClFN
Molecular Weight294.60 g/mol
Exact Mass293.00
IUPAC NameN-[(3-bromo-5-fluorophenyl)methyl]-3-chlorobutan-1-amine
SMILESCC(Cl)CCNCc1cc(F)cc(Br)c1
InChIInChI=1S/C11H14BrClFN/c1-8(13)2-3-15-7-9-4-10(12)6-11(14)5-9/h4-6,8,15H,2-3,7H2,1H3
InChIKeyXRLAFDAWCWNFMG-UHFFFAOYSA-N
XLogP3.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.60
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(3-bromo-5-fluorophenyl)methyl]-3-chlorobutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methoxybutan-1-amine
CID 106242697
N-[(3-bromo-5-fluorophenyl)methyl]-3-phenylbutan-1-amine
CID 79710629
N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine
CID 43248382
2-bromo-N-[(3-bromo-5-fluorophenyl)methyl]ethanamine
CID 114505284
N-[(3,5-difluorophenyl)methyl]-3-methylbutan-1-amine
CID 21355559
N-[(3-bromo-5-fluorophenyl)methyl]-1-chloropropan-2-amine
CID 79708710
N-[(3-bromo-5-fluorophenyl)methyl]-4-methoxybutan-1-amine
CID 79710180
3-bromo-N-[(3,5-difluorophenyl)methyl]pentan-1-amine
CID 105409104
3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]butan-1-amine
CID 103041347
N-[(3-bromo-5-fluorophenyl)methyl]-2-methylprop-2-en-1-amine
CID 114616722
1-(3-bromo-5-fluorophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]methanamine
CID 79710689
N-[(3-bromo-5-fluorophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 104760534

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-3-chlorobutan-1-amine?
The IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-3-chlorobutan-1-amine (CID 79709186) is N-[(3-bromo-5-fluorophenyl)methyl]-3-chlorobutan-1-amine.
What is the SMILES notation for N-[(3-bromo-5-fluorophenyl)methyl]-3-chlorobutan-1-amine?
The canonical SMILES for N-[(3-bromo-5-fluorophenyl)methyl]-3-chlorobutan-1-amine is CC(Cl)CCNCc1cc(F)cc(Br)c1.
What is the InChIKey of N-[(3-bromo-5-fluorophenyl)methyl]-3-chlorobutan-1-amine?
The InChIKey is XRLAFDAWCWNFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClFN/c1-8(13)2-3-15-7-9-4-10(12)6-11(14)5-9/h4-6,8,15H,2-3,7H2,1H3.
What are the key properties of N-[(3-bromo-5-fluorophenyl)methyl]-3-chlorobutan-1-amine?
N-[(3-bromo-5-fluorophenyl)methyl]-3-chlorobutan-1-amine has a molecular weight of 294.60 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-fluorophenyl)methyl]-3-chlorobutan-1-amine is sourced from PubChem (CID 79709186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).