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

C11H8FNO — CID 169483703

IUPAC3-(3-acetyl-2-fluorophenyl)prop-2-enenitrile
SMILESCC(=O)c1cccc(C=CC#N)c1F
InChIInChI=1S/C11H8FNO/c1-8(14)10-6-2-4-9(11(10)12)5-3-7-13/h2-6H,1H3
InChIKeyQSCGHLOCPLJZCW-UHFFFAOYSA-N
MW189.19 g/mol
LogP2.57
Rot. Bonds2

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

3-(3-acetyl-2-fluorophenyl)prop-2-enenitrile (PubChem CID 169483703) has the molecular formula C11H8FNO and a molecular weight of 189.19 g/mol. Its IUPAC name is 3-(3-acetyl-2-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-acetyl-2-fluorophenyl)prop-2-enenitrile
PubChem CID169483703
Molecular FormulaC11H8FNO
Molecular Weight189.19 g/mol
Exact Mass189.06
IUPAC Name3-(3-acetyl-2-fluorophenyl)prop-2-enenitrile
SMILESCC(=O)c1cccc(C=CC#N)c1F
InChIInChI=1S/C11H8FNO/c1-8(14)10-6-2-4-9(11(10)12)5-3-7-13/h2-6H,1H3
InChIKeyQSCGHLOCPLJZCW-UHFFFAOYSA-N
XLogP2.57
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.19
LogP ≤ 52.57
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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Related Compounds

3-(2-fluoro-3-methylphenyl)prop-2-enenitrile
CID 169483088
2-(2-cyanoethenyl)benzamide
CID 131884772
2-fluoro-3-prop-1-enylbenzoic acid
CID 67068425
2-(2-cyanoethenyl)-6-methylbenzoic acid
CID 169483683
3-acetyl-2-fluorobenzoic acid
CID 83410719
(E)-3-(2-fluorophenyl)prop-2-enenitrile
CID 11062531
3-(3-fluoro-2-formylphenyl)prop-2-enenitrile
CID 169483381
2-fluoro-3-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
CID 169479163
3-(3-acetyl-2-fluorophenyl)-2,3-dihydroxypropanenitrile
CID 171870556
(Z)-3-(4-acetylphenyl)prop-2-enenitrile
CID 45085761
3-(2-fluoro-6-formylphenyl)prop-2-enenitrile
CID 169483366
(E)-3-(1-methyl-2-oxo-3-pyridinyl)prop-2-enenitrile
CID 168982596

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetyl-2-fluorophenyl)prop-2-enenitrile?
The IUPAC name of 3-(3-acetyl-2-fluorophenyl)prop-2-enenitrile (CID 169483703) is 3-(3-acetyl-2-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(3-acetyl-2-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-(3-acetyl-2-fluorophenyl)prop-2-enenitrile is CC(=O)c1cccc(C=CC#N)c1F.
What is the InChIKey of 3-(3-acetyl-2-fluorophenyl)prop-2-enenitrile?
The InChIKey is QSCGHLOCPLJZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO/c1-8(14)10-6-2-4-9(11(10)12)5-3-7-13/h2-6H,1H3.
What are the key properties of 3-(3-acetyl-2-fluorophenyl)prop-2-enenitrile?
3-(3-acetyl-2-fluorophenyl)prop-2-enenitrile has a molecular weight of 189.19 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetyl-2-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 169483703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).