(E)-5-(3-chloro-4-fluorophenyl)-N-methylpent-3-en-1-amine

C12H15ClFN — CID 103042221

IUPAC(E)-5-(3-chloro-4-fluorophenyl)-N-methylpent-3-en-1-amine
SMILESCNCC/C=C/Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFN/c1-15-8-4-2-3-5-10-6-7-12(14)11(13)9-10/h2-3,6-7,9,15H,4-5,8H2,1H3/b3-2+
InChIKeyDLWNYWMEUCOUQW-NSCUHMNNSA-N
MW227.71 g/mol
LogP3.19
Rot. Bonds5

About (E)-5-(3-chloro-4-fluorophenyl)-N-methylpent-3-en-1-amine

(E)-5-(3-chloro-4-fluorophenyl)-N-methylpent-3-en-1-amine (PubChem CID 103042221) has the molecular formula C12H15ClFN and a molecular weight of 227.71 g/mol. Its IUPAC name is (E)-5-(3-chloro-4-fluorophenyl)-N-methylpent-3-en-1-amine.

Molecular Properties

Compound Name(E)-5-(3-chloro-4-fluorophenyl)-N-methylpent-3-en-1-amine
PubChem CID103042221
Molecular FormulaC12H15ClFN
Molecular Weight227.71 g/mol
Exact Mass227.09
IUPAC Name(E)-5-(3-chloro-4-fluorophenyl)-N-methylpent-3-en-1-amine
SMILESCNCC/C=C/Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFN/c1-15-8-4-2-3-5-10-6-7-12(14)11(13)9-10/h2-3,6-7,9,15H,4-5,8H2,1H3/b3-2+
InChIKeyDLWNYWMEUCOUQW-NSCUHMNNSA-N
XLogP3.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.71
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(3-chloro-4-fluorophenyl)-N-methylpent-3-en-1-amine?
The IUPAC name of (E)-5-(3-chloro-4-fluorophenyl)-N-methylpent-3-en-1-amine (CID 103042221) is (E)-5-(3-chloro-4-fluorophenyl)-N-methylpent-3-en-1-amine.
What is the SMILES notation for (E)-5-(3-chloro-4-fluorophenyl)-N-methylpent-3-en-1-amine?
The canonical SMILES for (E)-5-(3-chloro-4-fluorophenyl)-N-methylpent-3-en-1-amine is CNCC/C=C/Cc1ccc(F)c(Cl)c1.
What is the InChIKey of (E)-5-(3-chloro-4-fluorophenyl)-N-methylpent-3-en-1-amine?
The InChIKey is DLWNYWMEUCOUQW-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H15ClFN/c1-15-8-4-2-3-5-10-6-7-12(14)11(13)9-10/h2-3,6-7,9,15H,4-5,8H2,1H3/b3-2+.
What are the key properties of (E)-5-(3-chloro-4-fluorophenyl)-N-methylpent-3-en-1-amine?
(E)-5-(3-chloro-4-fluorophenyl)-N-methylpent-3-en-1-amine has a molecular weight of 227.71 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(3-chloro-4-fluorophenyl)-N-methylpent-3-en-1-amine is sourced from PubChem (CID 103042221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).