2-chloro-N-[(4-chloro-2-fluorophenyl)methyl]butan-1-amine

C11H14Cl2FN — CID 114859402

IUPAC2-chloro-N-[(4-chloro-2-fluorophenyl)methyl]butan-1-amine
SMILESCCC(Cl)CNCc1ccc(Cl)cc1F
InChIInChI=1S/C11H14Cl2FN/c1-2-9(12)7-15-6-8-3-4-10(13)5-11(8)14/h3-5,9,15H,2,6-7H2,1H3
InChIKeyYQDSOTDWGQQGLA-UHFFFAOYSA-N
MW250.14 g/mol
LogP3.59
Rot. Bonds5

About 2-chloro-N-[(4-chloro-2-fluorophenyl)methyl]butan-1-amine

2-chloro-N-[(4-chloro-2-fluorophenyl)methyl]butan-1-amine (PubChem CID 114859402) has the molecular formula C11H14Cl2FN and a molecular weight of 250.14 g/mol. Its IUPAC name is 2-chloro-N-[(4-chloro-2-fluorophenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name2-chloro-N-[(4-chloro-2-fluorophenyl)methyl]butan-1-amine
PubChem CID114859402
Molecular FormulaC11H14Cl2FN
Molecular Weight250.14 g/mol
Exact Mass249.05
IUPAC Name2-chloro-N-[(4-chloro-2-fluorophenyl)methyl]butan-1-amine
SMILESCCC(Cl)CNCc1ccc(Cl)cc1F
InChIInChI=1S/C11H14Cl2FN/c1-2-9(12)7-15-6-8-3-4-10(13)5-11(8)14/h3-5,9,15H,2,6-7H2,1H3
InChIKeyYQDSOTDWGQQGLA-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'}

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Related Compounds

3-[(4-chloro-2-fluorophenyl)methylamino]-2-hydroxypropanamide
CID 106171926
N-[(4-chloro-2-fluorophenyl)methyl]-2-prop-2-enoxypropan-1-amine
CID 114264054
N-[(4-chloro-2-fluorophenyl)methyl]-2-piperidin-1-ylpropan-1-amine
CID 114842146
N-[(4-chloro-2-fluorophenyl)methyl]hexan-3-amine
CID 114842256
2-chloro-N-[(2,4-dichlorophenyl)methyl]-3-ethylpentan-1-amine
CID 114168462
N-[(4-chloro-2-fluorophenyl)methyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 114842325
N-[(4-chloro-2-fluorophenyl)methyl]-2-iodoethanamine
CID 114859443
3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine
CID 114859428
1-(4-chloro-2-fluorophenyl)-N-[(1-ethylcyclopropyl)methyl]methanamine
CID 102609714
1-[(5-chloro-2-fluorophenyl)methylamino]-3-ethylpentan-2-ol
CID 103845041
1-[(5-chloro-2-fluorophenyl)methylamino]propan-2-ol
CID 82471992
N-[(4-chloro-2-fluorophenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 114841353

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-chloro-2-fluorophenyl)methyl]butan-1-amine?
The IUPAC name of 2-chloro-N-[(4-chloro-2-fluorophenyl)methyl]butan-1-amine (CID 114859402) is 2-chloro-N-[(4-chloro-2-fluorophenyl)methyl]butan-1-amine.
What is the SMILES notation for 2-chloro-N-[(4-chloro-2-fluorophenyl)methyl]butan-1-amine?
The canonical SMILES for 2-chloro-N-[(4-chloro-2-fluorophenyl)methyl]butan-1-amine is CCC(Cl)CNCc1ccc(Cl)cc1F.
What is the InChIKey of 2-chloro-N-[(4-chloro-2-fluorophenyl)methyl]butan-1-amine?
The InChIKey is YQDSOTDWGQQGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2FN/c1-2-9(12)7-15-6-8-3-4-10(13)5-11(8)14/h3-5,9,15H,2,6-7H2,1H3.
What are the key properties of 2-chloro-N-[(4-chloro-2-fluorophenyl)methyl]butan-1-amine?
2-chloro-N-[(4-chloro-2-fluorophenyl)methyl]butan-1-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 2-chloro-N-[(4-chloro-2-fluorophenyl)methyl]butan-1-amine is sourced from PubChem (CID 114859402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).