4-chloro-N-[(5-chloro-2-fluorophenyl)methyl]butan-2-amine

C11H14Cl2FN — CID 103050046

IUPAC4-chloro-N-[(5-chloro-2-fluorophenyl)methyl]butan-2-amine
SMILESCC(CCCl)NCc1cc(Cl)ccc1F
InChIInChI=1S/C11H14Cl2FN/c1-8(4-5-12)15-7-9-6-10(13)2-3-11(9)14/h2-3,6,8,15H,4-5,7H2,1H3
InChIKeyCBHQCNLMQFHWKW-UHFFFAOYSA-N
MW250.14 g/mol
LogP3.59
Rot. Bonds5

About 4-chloro-N-[(5-chloro-2-fluorophenyl)methyl]butan-2-amine

4-chloro-N-[(5-chloro-2-fluorophenyl)methyl]butan-2-amine (PubChem CID 103050046) has the molecular formula C11H14Cl2FN and a molecular weight of 250.14 g/mol. Its IUPAC name is 4-chloro-N-[(5-chloro-2-fluorophenyl)methyl]butan-2-amine.

Molecular Properties

Compound Name4-chloro-N-[(5-chloro-2-fluorophenyl)methyl]butan-2-amine
PubChem CID103050046
Molecular FormulaC11H14Cl2FN
Molecular Weight250.14 g/mol
Exact Mass249.05
IUPAC Name4-chloro-N-[(5-chloro-2-fluorophenyl)methyl]butan-2-amine
SMILESCC(CCCl)NCc1cc(Cl)ccc1F
InChIInChI=1S/C11H14Cl2FN/c1-8(4-5-12)15-7-9-6-10(13)2-3-11(9)14/h2-3,6,8,15H,4-5,7H2,1H3
InChIKeyCBHQCNLMQFHWKW-UHFFFAOYSA-N
XLogP3.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-chloro-N-[(5-chloro-2-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

3-[(5-chloro-2-fluorophenyl)methylamino]butanenitrile
CID 104586886
4-[3-[(5-chloro-2-fluorophenyl)methylamino]butyl]phenol
CID 115762242
N-[(5-chloro-2-fluorophenyl)methyl]pent-4-en-2-amine
CID 115762436
N-[(5-chloro-2-fluorophenyl)methyl]-1-cyclopropylpropan-2-amine
CID 115762374
N-[(5-chloro-2-fluorophenyl)methyl]-4-methylhexan-2-amine
CID 114842422
N-[(4-chloro-2-fluorophenyl)methyl]-5-methylhexan-2-amine
CID 114841421
N-[(5-chloro-2-fluorophenyl)methyl]-2-methylpentan-3-amine
CID 114842197
4-chloro-N-[(2,6-difluorophenyl)methyl]butan-2-amine
CID 114934206
N-[(2-fluoro-5-methylphenyl)methyl]-5-methylhexan-2-amine
CID 113237519
(1R)-N-[(5-chloro-2-fluorophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 104979999
3-N-[(4-chloro-2-fluorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine
CID 114750815
N-[(2,5-difluorophenyl)methyl]hexan-2-amine
CID 62196749

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(5-chloro-2-fluorophenyl)methyl]butan-2-amine?
The IUPAC name of 4-chloro-N-[(5-chloro-2-fluorophenyl)methyl]butan-2-amine (CID 103050046) is 4-chloro-N-[(5-chloro-2-fluorophenyl)methyl]butan-2-amine.
What is the SMILES notation for 4-chloro-N-[(5-chloro-2-fluorophenyl)methyl]butan-2-amine?
The canonical SMILES for 4-chloro-N-[(5-chloro-2-fluorophenyl)methyl]butan-2-amine is CC(CCCl)NCc1cc(Cl)ccc1F.
What is the InChIKey of 4-chloro-N-[(5-chloro-2-fluorophenyl)methyl]butan-2-amine?
The InChIKey is CBHQCNLMQFHWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2FN/c1-8(4-5-12)15-7-9-6-10(13)2-3-11(9)14/h2-3,6,8,15H,4-5,7H2,1H3.
What are the key properties of 4-chloro-N-[(5-chloro-2-fluorophenyl)methyl]butan-2-amine?
4-chloro-N-[(5-chloro-2-fluorophenyl)methyl]butan-2-amine has a molecular weight of 250.14 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(5-chloro-2-fluorophenyl)methyl]butan-2-amine is sourced from PubChem (CID 103050046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).