5-(3-chloro-2-fluorophenyl)-N-methylpentan-1-amine

C12H17ClFN — CID 130322590

IUPAC5-(3-chloro-2-fluorophenyl)-N-methylpentan-1-amine
SMILESCNCCCCCc1cccc(Cl)c1F
InChIInChI=1S/C12H17ClFN/c1-15-9-4-2-3-6-10-7-5-8-11(13)12(10)14/h5,7-8,15H,2-4,6,9H2,1H3
InChIKeyDXJUFGHLMZYVIG-UHFFFAOYSA-N
MW229.73 g/mol
LogP3.41
Rot. Bonds6

About 5-(3-chloro-2-fluorophenyl)-N-methylpentan-1-amine

5-(3-chloro-2-fluorophenyl)-N-methylpentan-1-amine (PubChem CID 130322590) has the molecular formula C12H17ClFN and a molecular weight of 229.73 g/mol. Its IUPAC name is 5-(3-chloro-2-fluorophenyl)-N-methylpentan-1-amine.

Molecular Properties

Compound Name5-(3-chloro-2-fluorophenyl)-N-methylpentan-1-amine
PubChem CID130322590
Molecular FormulaC12H17ClFN
Molecular Weight229.73 g/mol
Exact Mass229.10
IUPAC Name5-(3-chloro-2-fluorophenyl)-N-methylpentan-1-amine
SMILESCNCCCCCc1cccc(Cl)c1F
InChIInChI=1S/C12H17ClFN/c1-15-9-4-2-3-6-10-7-5-8-11(13)12(10)14/h5,7-8,15H,2-4,6,9H2,1H3
InChIKeyDXJUFGHLMZYVIG-UHFFFAOYSA-N
XLogP3.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2-fluorophenyl)-N-methylpentan-1-amine?
The IUPAC name of 5-(3-chloro-2-fluorophenyl)-N-methylpentan-1-amine (CID 130322590) is 5-(3-chloro-2-fluorophenyl)-N-methylpentan-1-amine.
What is the SMILES notation for 5-(3-chloro-2-fluorophenyl)-N-methylpentan-1-amine?
The canonical SMILES for 5-(3-chloro-2-fluorophenyl)-N-methylpentan-1-amine is CNCCCCCc1cccc(Cl)c1F.
What is the InChIKey of 5-(3-chloro-2-fluorophenyl)-N-methylpentan-1-amine?
The InChIKey is DXJUFGHLMZYVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN/c1-15-9-4-2-3-6-10-7-5-8-11(13)12(10)14/h5,7-8,15H,2-4,6,9H2,1H3.
What are the key properties of 5-(3-chloro-2-fluorophenyl)-N-methylpentan-1-amine?
5-(3-chloro-2-fluorophenyl)-N-methylpentan-1-amine has a molecular weight of 229.73 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2-fluorophenyl)-N-methylpentan-1-amine is sourced from PubChem (CID 130322590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).