3-(4-fluorophenyl)-3-oxopropanenitrile

C9H6FNO — CID 2783172

IUPAC3-(4-fluorophenyl)-3-oxopropanenitrile
SMILESN#CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C9H6FNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2
InChIKeyLOJBBLDAJBJVBZ-UHFFFAOYSA-N
MW163.15 g/mol
LogP1.92
Rot. Bonds2

About 3-(4-fluorophenyl)-3-oxopropanenitrile

3-(4-fluorophenyl)-3-oxopropanenitrile (PubChem CID 2783172) has the molecular formula C9H6FNO and a molecular weight of 163.15 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-oxopropanenitrile
PubChem CID2783172
Molecular FormulaC9H6FNO
Molecular Weight163.15 g/mol
Exact Mass163.04
IUPAC Name3-(4-fluorophenyl)-3-oxopropanenitrile
SMILESN#CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C9H6FNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2
InChIKeyLOJBBLDAJBJVBZ-UHFFFAOYSA-N
XLogP1.92
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.15
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(4-fluorophenyl)-3-oxopropanenitrile (CID 2783172) is 3-(4-fluorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(4-fluorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(4-fluorophenyl)-3-oxopropanenitrile is N#CCC(=O)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-3-oxopropanenitrile?
The InChIKey is LOJBBLDAJBJVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2.
What are the key properties of 3-(4-fluorophenyl)-3-oxopropanenitrile?
3-(4-fluorophenyl)-3-oxopropanenitrile has a molecular weight of 163.15 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 2783172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).