(E)-3-(2-fluorophenyl)prop-2-enenitrile

C9H6FN — CID 11062531

IUPAC(E)-3-(2-fluorophenyl)prop-2-enenitrile
SMILESN#C/C=C/c1ccccc1F
InChIInChI=1S/C9H6FN/c10-9-6-2-1-4-8(9)5-3-7-11/h1-6H/b5-3+
InChIKeyPHVAIUKSVSLOFD-HWKANZROSA-N
MW147.15 g/mol
LogP2.36
Rot. Bonds1

About (E)-3-(2-fluorophenyl)prop-2-enenitrile

(E)-3-(2-fluorophenyl)prop-2-enenitrile (PubChem CID 11062531) has the molecular formula C9H6FN and a molecular weight of 147.15 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)prop-2-enenitrile
PubChem CID11062531
Molecular FormulaC9H6FN
Molecular Weight147.15 g/mol
Exact Mass147.05
IUPAC Name(E)-3-(2-fluorophenyl)prop-2-enenitrile
SMILESN#C/C=C/c1ccccc1F
InChIInChI=1S/C9H6FN/c10-9-6-2-1-4-8(9)5-3-7-11/h1-6H/b5-3+
InChIKeyPHVAIUKSVSLOFD-HWKANZROSA-N
XLogP2.36
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.15
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(2-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2-fluorophenyl)prop-2-enenitrile (CID 11062531) is (E)-3-(2-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2-fluorophenyl)prop-2-enenitrile is N#C/C=C/c1ccccc1F.
What is the InChIKey of (E)-3-(2-fluorophenyl)prop-2-enenitrile?
The InChIKey is PHVAIUKSVSLOFD-HWKANZROSA-N. The full InChI is InChI=1S/C9H6FN/c10-9-6-2-1-4-8(9)5-3-7-11/h1-6H/b5-3+.
What are the key properties of (E)-3-(2-fluorophenyl)prop-2-enenitrile?
(E)-3-(2-fluorophenyl)prop-2-enenitrile has a molecular weight of 147.15 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 11062531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).