N-[(2-bromo-4-chlorophenyl)methyl]-3-fluoropropan-1-amine

C10H12BrClFN — CID 115742344

IUPACN-[(2-bromo-4-chlorophenyl)methyl]-3-fluoropropan-1-amine
SMILESFCCCNCc1ccc(Cl)cc1Br
InChIInChI=1S/C10H12BrClFN/c11-10-6-9(12)3-2-8(10)7-14-5-1-4-13/h2-3,6,14H,1,4-5,7H2
InChIKeyKJVUIWMZAQJVLU-UHFFFAOYSA-N
MW280.57 g/mol
LogP3.55
Rot. Bonds5

About N-[(2-bromo-4-chlorophenyl)methyl]-3-fluoropropan-1-amine

N-[(2-bromo-4-chlorophenyl)methyl]-3-fluoropropan-1-amine (PubChem CID 115742344) has the molecular formula C10H12BrClFN and a molecular weight of 280.57 g/mol. Its IUPAC name is N-[(2-bromo-4-chlorophenyl)methyl]-3-fluoropropan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-4-chlorophenyl)methyl]-3-fluoropropan-1-amine
PubChem CID115742344
Molecular FormulaC10H12BrClFN
Molecular Weight280.57 g/mol
Exact Mass278.98
IUPAC NameN-[(2-bromo-4-chlorophenyl)methyl]-3-fluoropropan-1-amine
SMILESFCCCNCc1ccc(Cl)cc1Br
InChIInChI=1S/C10H12BrClFN/c11-10-6-9(12)3-2-8(10)7-14-5-1-4-13/h2-3,6,14H,1,4-5,7H2
InChIKeyKJVUIWMZAQJVLU-UHFFFAOYSA-N
XLogP3.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.57
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromo-5-chlorophenyl)methyl]-3-fluoropropan-1-amine
CID 115732926
N-[(2,4-dichlorophenyl)methyl]-3-fluoropropan-1-amine
CID 115733095
6-[(2-bromo-4-chlorophenyl)methylamino]hexan-1-ol
CID 103924152
N-[(2,5-dichlorophenyl)methyl]-3-fluoropropan-1-amine
CID 115762676
N-[(2-bromo-4-chlorophenyl)methyl]-5-methylhexan-1-amine
CID 115324662
N-[(2-bromo-4-chlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 81495683
N-[(2-bromo-4-chlorophenyl)methyl]ethanamine
CID 81497013
N-[(2-bromo-4-chlorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 114139769
N-[(4-bromo-2-fluorophenyl)methyl]-3-fluoropropan-1-amine
CID 115733054
N'-[(2-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 107987659
(2S)-4-[(2-bromo-4-chlorophenyl)methylamino]butan-2-ol
CID 97357963
2-[2-[(2-bromo-4-chlorophenyl)methylamino]ethoxy]ethanol
CID 81496345

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-chlorophenyl)methyl]-3-fluoropropan-1-amine?
The IUPAC name of N-[(2-bromo-4-chlorophenyl)methyl]-3-fluoropropan-1-amine (CID 115742344) is N-[(2-bromo-4-chlorophenyl)methyl]-3-fluoropropan-1-amine.
What is the SMILES notation for N-[(2-bromo-4-chlorophenyl)methyl]-3-fluoropropan-1-amine?
The canonical SMILES for N-[(2-bromo-4-chlorophenyl)methyl]-3-fluoropropan-1-amine is FCCCNCc1ccc(Cl)cc1Br.
What is the InChIKey of N-[(2-bromo-4-chlorophenyl)methyl]-3-fluoropropan-1-amine?
The InChIKey is KJVUIWMZAQJVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClFN/c11-10-6-9(12)3-2-8(10)7-14-5-1-4-13/h2-3,6,14H,1,4-5,7H2.
What are the key properties of N-[(2-bromo-4-chlorophenyl)methyl]-3-fluoropropan-1-amine?
N-[(2-bromo-4-chlorophenyl)methyl]-3-fluoropropan-1-amine has a molecular weight of 280.57 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-chlorophenyl)methyl]-3-fluoropropan-1-amine is sourced from PubChem (CID 115742344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).