3-(2-fluorophenyl)but-2-enenitrile

C10H8FN — CID 76913879

IUPAC3-(2-fluorophenyl)but-2-enenitrile
SMILESCC(=CC#N)c1ccccc1F
InChIInChI=1S/C10H8FN/c1-8(6-7-12)9-4-2-3-5-10(9)11/h2-6H,1H3
InChIKeyWFTIDDIMXJRDCL-UHFFFAOYSA-N
MW161.18 g/mol
LogP2.75
Rot. Bonds1

About 3-(2-fluorophenyl)but-2-enenitrile

3-(2-fluorophenyl)but-2-enenitrile (PubChem CID 76913879) has the molecular formula C10H8FN and a molecular weight of 161.18 g/mol. Its IUPAC name is 3-(2-fluorophenyl)but-2-enenitrile.

Molecular Properties

Compound Name3-(2-fluorophenyl)but-2-enenitrile
PubChem CID76913879
Molecular FormulaC10H8FN
Molecular Weight161.18 g/mol
Exact Mass161.06
IUPAC Name3-(2-fluorophenyl)but-2-enenitrile
SMILESCC(=CC#N)c1ccccc1F
InChIInChI=1S/C10H8FN/c1-8(6-7-12)9-4-2-3-5-10(9)11/h2-6H,1H3
InChIKeyWFTIDDIMXJRDCL-UHFFFAOYSA-N
XLogP2.75
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.18
LogP ≤ 52.75
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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Related Compounds

3-(2-chlorophenyl)but-2-enenitrile
CID 76913812
(E)-3-(2-aminophenyl)but-2-enenitrile
CID 12520881
(Z)-3-(2-fluorophenyl)pent-2-enenitrile
CID 112679693
1-[(E)-1-chloroprop-1-en-2-yl]-2-fluorobenzene
CID 118140779
3-[2-(difluoromethoxy)phenyl]but-2-enenitrile
CID 76915986
(E)-3-(2-fluorophenyl)but-2-enal
CID 90147584
(E)-3-(2-fluorophenyl)but-2-enoic acid
CID 28791499
2-(2-fluorophenyl)ethene-1,1,2-tricarbonitrile
CID 91181547
1-(5-chloropent-2-en-2-yl)-2-fluorobenzene
CID 79003877
(Z)-3-(dimethylamino)-2-(2-fluorophenyl)prop-2-enenitrile
CID 71683830
2-bromo-N'-[3-(2-fluorophenyl)but-2-enoyl]benzohydrazide
CID 103598513
2-[(2-fluorophenyl)-hydroxymethylidene]-3-oxobutanenitrile
CID 70567374

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)but-2-enenitrile?
The IUPAC name of 3-(2-fluorophenyl)but-2-enenitrile (CID 76913879) is 3-(2-fluorophenyl)but-2-enenitrile.
What is the SMILES notation for 3-(2-fluorophenyl)but-2-enenitrile?
The canonical SMILES for 3-(2-fluorophenyl)but-2-enenitrile is CC(=CC#N)c1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)but-2-enenitrile?
The InChIKey is WFTIDDIMXJRDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN/c1-8(6-7-12)9-4-2-3-5-10(9)11/h2-6H,1H3.
What are the key properties of 3-(2-fluorophenyl)but-2-enenitrile?
3-(2-fluorophenyl)but-2-enenitrile has a molecular weight of 161.18 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)but-2-enenitrile is sourced from PubChem (CID 76913879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).