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

C12H16Cl2FN — CID 114859419

IUPAC3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-N-methylbutan-1-amine
SMILESCC(Cl)CCN(C)Cc1ccc(Cl)cc1F
InChIInChI=1S/C12H16Cl2FN/c1-9(13)5-6-16(2)8-10-3-4-11(14)7-12(10)15/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyRWSHNYFRENSAGK-UHFFFAOYSA-N
MW264.17 g/mol
LogP3.93
Rot. Bonds5

About 3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-N-methylbutan-1-amine

3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-N-methylbutan-1-amine (PubChem CID 114859419) has the molecular formula C12H16Cl2FN and a molecular weight of 264.17 g/mol. Its IUPAC name is 3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-N-methylbutan-1-amine
PubChem CID114859419
Molecular FormulaC12H16Cl2FN
Molecular Weight264.17 g/mol
Exact Mass263.06
IUPAC Name3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-N-methylbutan-1-amine
SMILESCC(Cl)CCN(C)Cc1ccc(Cl)cc1F
InChIInChI=1S/C12H16Cl2FN/c1-9(13)5-6-16(2)8-10-3-4-11(14)7-12(10)15/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyRWSHNYFRENSAGK-UHFFFAOYSA-N
XLogP3.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.17
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-N-methylbutan-1-amine?
The IUPAC name of 3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-N-methylbutan-1-amine (CID 114859419) is 3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-N-methylbutan-1-amine.
What is the SMILES notation for 3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-N-methylbutan-1-amine?
The canonical SMILES for 3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-N-methylbutan-1-amine is CC(Cl)CCN(C)Cc1ccc(Cl)cc1F.
What is the InChIKey of 3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-N-methylbutan-1-amine?
The InChIKey is RWSHNYFRENSAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2FN/c1-9(13)5-6-16(2)8-10-3-4-11(14)7-12(10)15/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-N-methylbutan-1-amine?
3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-N-methylbutan-1-amine has a molecular weight of 264.17 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-N-methylbutan-1-amine is sourced from PubChem (CID 114859419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).