(E)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enenitrile

C13H8FNS — CID 24741938

IUPAC(E)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C13H8FNS/c14-12-5-3-10(4-6-12)8-11(9-15)13-2-1-7-16-13/h1-8H/b11-8+
InChIKeyNJVXHMOWFDIMBT-DHZHZOJOSA-N
MW229.28 g/mol
LogP3.95
Rot. Bonds2

About (E)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enenitrile

(E)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enenitrile (PubChem CID 24741938) has the molecular formula C13H8FNS and a molecular weight of 229.28 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enenitrile
PubChem CID24741938
Molecular FormulaC13H8FNS
Molecular Weight229.28 g/mol
Exact Mass229.04
IUPAC Name(E)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C13H8FNS/c14-12-5-3-10(4-6-12)8-11(9-15)13-2-1-7-16-13/h1-8H/b11-8+
InChIKeyNJVXHMOWFDIMBT-DHZHZOJOSA-N
XLogP3.95
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of (E)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enenitrile (CID 24741938) is (E)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enenitrile is N#C/C(=C\c1ccc(F)cc1)c1cccs1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enenitrile?
The InChIKey is NJVXHMOWFDIMBT-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H8FNS/c14-12-5-3-10(4-6-12)8-11(9-15)13-2-1-7-16-13/h1-8H/b11-8+.
What are the key properties of (E)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enenitrile?
(E)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enenitrile has a molecular weight of 229.28 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 24741938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).