N-[(3-bromo-5-fluorophenyl)methyl]-1-chloropropan-2-amine

C10H12BrClFN — CID 79708710

IUPACN-[(3-bromo-5-fluorophenyl)methyl]-1-chloropropan-2-amine
SMILESCC(CCl)NCc1cc(F)cc(Br)c1
InChIInChI=1S/C10H12BrClFN/c1-7(5-12)14-6-8-2-9(11)4-10(13)3-8/h2-4,7,14H,5-6H2,1H3
InChIKeyIQKWYIJDKYKYCL-UHFFFAOYSA-N
MW280.57 g/mol
LogP3.31
Rot. Bonds4

About N-[(3-bromo-5-fluorophenyl)methyl]-1-chloropropan-2-amine

N-[(3-bromo-5-fluorophenyl)methyl]-1-chloropropan-2-amine (PubChem CID 79708710) has the molecular formula C10H12BrClFN and a molecular weight of 280.57 g/mol. Its IUPAC name is N-[(3-bromo-5-fluorophenyl)methyl]-1-chloropropan-2-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-fluorophenyl)methyl]-1-chloropropan-2-amine
PubChem CID79708710
Molecular FormulaC10H12BrClFN
Molecular Weight280.57 g/mol
Exact Mass278.98
IUPAC NameN-[(3-bromo-5-fluorophenyl)methyl]-1-chloropropan-2-amine
SMILESCC(CCl)NCc1cc(F)cc(Br)c1
InChIInChI=1S/C10H12BrClFN/c1-7(5-12)14-6-8-2-9(11)4-10(13)3-8/h2-4,7,14H,5-6H2,1H3
InChIKeyIQKWYIJDKYKYCL-UHFFFAOYSA-N
XLogP3.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.57
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(3-bromo-5-fluorophenyl)methyl]-1-chloropropan-2-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]-1-phenylpropan-2-amine
CID 79710487
(3S)-3-[(3-bromo-5-fluorophenyl)methylamino]-N,N-dimethylbutanamide
CID 97230430
N-[(3-bromo-5-fluorophenyl)methyl]-1-(furan-2-yl)propan-2-amine
CID 79710171
N-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-3-phenylpropan-2-amine
CID 79708953
N-[(3-bromo-5-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 79710852
N-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine
CID 107867078
N-[(3-bromo-5-fluorophenyl)methyl]-3-chlorobutan-1-amine
CID 79709186
2-[(3-bromo-5-fluorophenyl)methylamino]butan-1-ol
CID 79710759
N-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)ethanamine
CID 79710098
N-[(3-bromo-5-fluorophenyl)methyl]-1-cyclohexylethanamine
CID 79710185
(2S,3S)-2-[(3-bromo-5-fluorophenyl)methylamino]-3-methylpentanoic acid
CID 122072906
(1R)-N-[(3-bromo-5-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81373751

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-1-chloropropan-2-amine?
The IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-1-chloropropan-2-amine (CID 79708710) is N-[(3-bromo-5-fluorophenyl)methyl]-1-chloropropan-2-amine.
What is the SMILES notation for N-[(3-bromo-5-fluorophenyl)methyl]-1-chloropropan-2-amine?
The canonical SMILES for N-[(3-bromo-5-fluorophenyl)methyl]-1-chloropropan-2-amine is CC(CCl)NCc1cc(F)cc(Br)c1.
What is the InChIKey of N-[(3-bromo-5-fluorophenyl)methyl]-1-chloropropan-2-amine?
The InChIKey is IQKWYIJDKYKYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClFN/c1-7(5-12)14-6-8-2-9(11)4-10(13)3-8/h2-4,7,14H,5-6H2,1H3.
What are the key properties of N-[(3-bromo-5-fluorophenyl)methyl]-1-chloropropan-2-amine?
N-[(3-bromo-5-fluorophenyl)methyl]-1-chloropropan-2-amine has a molecular weight of 280.57 g/mol, XLogP of 3.31, 4 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]-1-chloropropan-2-amine is sourced from PubChem (CID 79708710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).