1-(3-chloro-5-fluorophenyl)-N-[(E)-pent-3-enyl]ethane-1,2-diamine

C13H18ClFN2 — CID 114453526

IUPAC1-(3-chloro-5-fluorophenyl)-N-[(E)-pent-3-enyl]ethane-1,2-diamine
SMILESC/C=C/CCNC(CN)c1cc(F)cc(Cl)c1
InChIInChI=1S/C13H18ClFN2/c1-2-3-4-5-17-13(9-16)10-6-11(14)8-12(15)7-10/h2-3,6-8,13,17H,4-5,9,16H2,1H3/b3-2+
InChIKeyJCURKDODWPZPHY-NSCUHMNNSA-N
MW256.75 g/mol
LogP3.03
Rot. Bonds6

About 1-(3-chloro-5-fluorophenyl)-N-[(E)-pent-3-enyl]ethane-1,2-diamine

1-(3-chloro-5-fluorophenyl)-N-[(E)-pent-3-enyl]ethane-1,2-diamine (PubChem CID 114453526) has the molecular formula C13H18ClFN2 and a molecular weight of 256.75 g/mol. Its IUPAC name is 1-(3-chloro-5-fluorophenyl)-N-[(E)-pent-3-enyl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chloro-5-fluorophenyl)-N-[(E)-pent-3-enyl]ethane-1,2-diamine
PubChem CID114453526
Molecular FormulaC13H18ClFN2
Molecular Weight256.75 g/mol
Exact Mass256.11
IUPAC Name1-(3-chloro-5-fluorophenyl)-N-[(E)-pent-3-enyl]ethane-1,2-diamine
SMILESC/C=C/CCNC(CN)c1cc(F)cc(Cl)c1
InChIInChI=1S/C13H18ClFN2/c1-2-3-4-5-17-13(9-16)10-6-11(14)8-12(15)7-10/h2-3,6-8,13,17H,4-5,9,16H2,1H3/b3-2+
InChIKeyJCURKDODWPZPHY-NSCUHMNNSA-N
XLogP3.03
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-(3-chloro-5-fluorophenyl)-N-[(E)-pent-3-enyl]ethane-1,2-diamine?
The IUPAC name of 1-(3-chloro-5-fluorophenyl)-N-[(E)-pent-3-enyl]ethane-1,2-diamine (CID 114453526) is 1-(3-chloro-5-fluorophenyl)-N-[(E)-pent-3-enyl]ethane-1,2-diamine.
What is the SMILES notation for 1-(3-chloro-5-fluorophenyl)-N-[(E)-pent-3-enyl]ethane-1,2-diamine?
The canonical SMILES for 1-(3-chloro-5-fluorophenyl)-N-[(E)-pent-3-enyl]ethane-1,2-diamine is C/C=C/CCNC(CN)c1cc(F)cc(Cl)c1.
What is the InChIKey of 1-(3-chloro-5-fluorophenyl)-N-[(E)-pent-3-enyl]ethane-1,2-diamine?
The InChIKey is JCURKDODWPZPHY-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H18ClFN2/c1-2-3-4-5-17-13(9-16)10-6-11(14)8-12(15)7-10/h2-3,6-8,13,17H,4-5,9,16H2,1H3/b3-2+.
What are the key properties of 1-(3-chloro-5-fluorophenyl)-N-[(E)-pent-3-enyl]ethane-1,2-diamine?
1-(3-chloro-5-fluorophenyl)-N-[(E)-pent-3-enyl]ethane-1,2-diamine has a molecular weight of 256.75 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-fluorophenyl)-N-[(E)-pent-3-enyl]ethane-1,2-diamine is sourced from PubChem (CID 114453526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).