4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]butan-2-amine

C11H14BrClFN — CID 107887543

IUPAC4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]butan-2-amine
SMILESCC(CCBr)NCc1ccc(Cl)c(F)c1
InChIInChI=1S/C11H14BrClFN/c1-8(4-5-12)15-7-9-2-3-10(13)11(14)6-9/h2-3,6,8,15H,4-5,7H2,1H3
InChIKeyPUWUCNWQUUUDFZ-UHFFFAOYSA-N
MW294.60 g/mol
LogP3.74
Rot. Bonds5

About 4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]butan-2-amine

4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]butan-2-amine (PubChem CID 107887543) has the molecular formula C11H14BrClFN and a molecular weight of 294.60 g/mol. Its IUPAC name is 4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]butan-2-amine.

Molecular Properties

Compound Name4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]butan-2-amine
PubChem CID107887543
Molecular FormulaC11H14BrClFN
Molecular Weight294.60 g/mol
Exact Mass293.00
IUPAC Name4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]butan-2-amine
SMILESCC(CCBr)NCc1ccc(Cl)c(F)c1
InChIInChI=1S/C11H14BrClFN/c1-8(4-5-12)15-7-9-2-3-10(13)11(14)6-9/h2-3,6,8,15H,4-5,7H2,1H3
InChIKeyPUWUCNWQUUUDFZ-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]butan-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-[(4-chloro-3-fluorophenyl)methyl]pent-4-en-2-amine
CID 115633062
1-N-tert-butyl-2-N-[(4-chloro-3-fluorophenyl)methyl]propane-1,2-diamine
CID 107987670
1-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-amine
CID 106353720
N-[(3-chloro-4-fluorophenyl)methyl]-5-methylhexan-2-amine
CID 63478376
(1R)-1-(4-bromophenyl)-N-[(4-chloro-3-fluorophenyl)methyl]ethanamine
CID 78921742
N-[(4-chloro-3-fluorophenyl)methyl]-1-(3,4-dichlorophenyl)ethanamine
CID 63420735
(1S)-N-[(4-chloro-3-fluorophenyl)methyl]-1-phenylethanamine
CID 78950457
N-[(4-chloro-3-fluorophenyl)methyl]hexan-3-amine
CID 62118933
1-bromo-N-[(3,4-dichlorophenyl)methyl]propan-2-amine
CID 107859511
5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pentan-2-amine
CID 103041364
(1S)-N-[(4-chloro-3-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81357069
(2S)-2-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 120510473

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]butan-2-amine?
The IUPAC name of 4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]butan-2-amine (CID 107887543) is 4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]butan-2-amine.
What is the SMILES notation for 4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]butan-2-amine?
The canonical SMILES for 4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]butan-2-amine is CC(CCBr)NCc1ccc(Cl)c(F)c1.
What is the InChIKey of 4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]butan-2-amine?
The InChIKey is PUWUCNWQUUUDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClFN/c1-8(4-5-12)15-7-9-2-3-10(13)11(14)6-9/h2-3,6,8,15H,4-5,7H2,1H3.
What are the key properties of 4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]butan-2-amine?
4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]butan-2-amine has a molecular weight of 294.60 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]butan-2-amine is sourced from PubChem (CID 107887543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).