5-[(E)-2-(4-fluorophenyl)ethenyl]benzene-1,3-diamine

C14H13FN2 — CID 45271766

IUPAC5-[(E)-2-(4-fluorophenyl)ethenyl]benzene-1,3-diamine
SMILESNc1cc(N)cc(/C=C/c2ccc(F)cc2)c1
InChIInChI=1S/C14H13FN2/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9H,16-17H2/b2-1+
InChIKeyNHVHRPAEYHNCOA-OWOJBTEDSA-N
MW228.27 g/mol
LogP3.16
Rot. Bonds2

About 5-[(E)-2-(4-fluorophenyl)ethenyl]benzene-1,3-diamine

5-[(E)-2-(4-fluorophenyl)ethenyl]benzene-1,3-diamine (PubChem CID 45271766) has the molecular formula C14H13FN2 and a molecular weight of 228.27 g/mol. Its IUPAC name is 5-[(E)-2-(4-fluorophenyl)ethenyl]benzene-1,3-diamine.

Molecular Properties

Compound Name5-[(E)-2-(4-fluorophenyl)ethenyl]benzene-1,3-diamine
PubChem CID45271766
Molecular FormulaC14H13FN2
Molecular Weight228.27 g/mol
Exact Mass228.11
IUPAC Name5-[(E)-2-(4-fluorophenyl)ethenyl]benzene-1,3-diamine
SMILESNc1cc(N)cc(/C=C/c2ccc(F)cc2)c1
InChIInChI=1S/C14H13FN2/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9H,16-17H2/b2-1+
InChIKeyNHVHRPAEYHNCOA-OWOJBTEDSA-N
XLogP3.16
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(4-fluorophenyl)ethenyl]benzene-1,3-diamine?
The IUPAC name of 5-[(E)-2-(4-fluorophenyl)ethenyl]benzene-1,3-diamine (CID 45271766) is 5-[(E)-2-(4-fluorophenyl)ethenyl]benzene-1,3-diamine.
What is the SMILES notation for 5-[(E)-2-(4-fluorophenyl)ethenyl]benzene-1,3-diamine?
The canonical SMILES for 5-[(E)-2-(4-fluorophenyl)ethenyl]benzene-1,3-diamine is Nc1cc(N)cc(/C=C/c2ccc(F)cc2)c1.
What is the InChIKey of 5-[(E)-2-(4-fluorophenyl)ethenyl]benzene-1,3-diamine?
The InChIKey is NHVHRPAEYHNCOA-OWOJBTEDSA-N. The full InChI is InChI=1S/C14H13FN2/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9H,16-17H2/b2-1+.
What are the key properties of 5-[(E)-2-(4-fluorophenyl)ethenyl]benzene-1,3-diamine?
5-[(E)-2-(4-fluorophenyl)ethenyl]benzene-1,3-diamine has a molecular weight of 228.27 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(4-fluorophenyl)ethenyl]benzene-1,3-diamine is sourced from PubChem (CID 45271766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).