3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]butan-1-amine

C11H14Cl2FN — CID 103041347

IUPAC3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]butan-1-amine
SMILESCC(Cl)CCNCc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H14Cl2FN/c1-8(12)4-5-15-7-9-2-3-11(14)10(13)6-9/h2-3,6,8,15H,4-5,7H2,1H3
InChIKeyQZMXCLSDMBQKNK-UHFFFAOYSA-N
MW250.14 g/mol
LogP3.59
Rot. Bonds5

About 3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]butan-1-amine

3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]butan-1-amine (PubChem CID 103041347) has the molecular formula C11H14Cl2FN and a molecular weight of 250.14 g/mol. Its IUPAC name is 3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]butan-1-amine
PubChem CID103041347
Molecular FormulaC11H14Cl2FN
Molecular Weight250.14 g/mol
Exact Mass249.05
IUPAC Name3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]butan-1-amine
SMILESCC(Cl)CCNCc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H14Cl2FN/c1-8(12)4-5-15-7-9-2-3-11(14)10(13)6-9/h2-3,6,8,15H,4-5,7H2,1H3
InChIKeyQZMXCLSDMBQKNK-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-[(3-chloro-4-fluorophenyl)methylamino]butan-2-ol
CID 97053093
N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutan-1-amine
CID 62538415
N'-[(3-chloro-4-fluorophenyl)methyl]-N-methylethane-1,2-diamine;ethane
CID 144872416
N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 81143847
N-[(3-chloro-4-fluorophenyl)methyl]ethanamine
CID 62538918
N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylbutan-1-amine
CID 62537604
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-fluoro-4-methylphenyl)methanamine
CID 55244423
1-N-[(3-chloro-4-fluorophenyl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 81144020
N-[(3-chloro-4-fluorophenyl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 62538091
N-[(3,4-dichlorophenyl)methyl]-3-methylbutan-1-amine
CID 17206875
N-[(3-chloro-4-fluorophenyl)methyl]-2,6-dimethylheptan-4-amine
CID 63478552
N-[(3-chloro-4-fluorophenyl)methyl]-5-methylhexan-2-amine
CID 63478376

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]butan-1-amine?
The IUPAC name of 3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]butan-1-amine (CID 103041347) is 3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]butan-1-amine.
What is the SMILES notation for 3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]butan-1-amine?
The canonical SMILES for 3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]butan-1-amine is CC(Cl)CCNCc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]butan-1-amine?
The InChIKey is QZMXCLSDMBQKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2FN/c1-8(12)4-5-15-7-9-2-3-11(14)10(13)6-9/h2-3,6,8,15H,4-5,7H2,1H3.
What are the key properties of 3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]butan-1-amine?
3-chloro-N-[(3-chloro-4-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 3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]butan-1-amine is sourced from PubChem (CID 103041347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).