2-(4-fluorophenyl)-4-methyl-3-oxoheptanenitrile

C14H16FNO — CID 43156922

IUPAC2-(4-fluorophenyl)-4-methyl-3-oxoheptanenitrile
SMILESCCCC(C)C(=O)C(C#N)c1ccc(F)cc1
InChIInChI=1S/C14H16FNO/c1-3-4-10(2)14(17)13(9-16)11-5-7-12(15)8-6-11/h5-8,10,13H,3-4H2,1-2H3
InChIKeyPFYDCEJGBXXQFS-UHFFFAOYSA-N
MW233.29 g/mol
LogP3.44
Rot. Bonds5

About 2-(4-fluorophenyl)-4-methyl-3-oxoheptanenitrile

2-(4-fluorophenyl)-4-methyl-3-oxoheptanenitrile (PubChem CID 43156922) has the molecular formula C14H16FNO and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-methyl-3-oxoheptanenitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-methyl-3-oxoheptanenitrile
PubChem CID43156922
Molecular FormulaC14H16FNO
Molecular Weight233.29 g/mol
Exact Mass233.12
IUPAC Name2-(4-fluorophenyl)-4-methyl-3-oxoheptanenitrile
SMILESCCCC(C)C(=O)C(C#N)c1ccc(F)cc1
InChIInChI=1S/C14H16FNO/c1-3-4-10(2)14(17)13(9-16)11-5-7-12(15)8-6-11/h5-8,10,13H,3-4H2,1-2H3
InChIKeyPFYDCEJGBXXQFS-UHFFFAOYSA-N
XLogP3.44
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-methyl-3-oxoheptanenitrile?
The IUPAC name of 2-(4-fluorophenyl)-4-methyl-3-oxoheptanenitrile (CID 43156922) is 2-(4-fluorophenyl)-4-methyl-3-oxoheptanenitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-4-methyl-3-oxoheptanenitrile?
The canonical SMILES for 2-(4-fluorophenyl)-4-methyl-3-oxoheptanenitrile is CCCC(C)C(=O)C(C#N)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-methyl-3-oxoheptanenitrile?
The InChIKey is PFYDCEJGBXXQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO/c1-3-4-10(2)14(17)13(9-16)11-5-7-12(15)8-6-11/h5-8,10,13H,3-4H2,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-4-methyl-3-oxoheptanenitrile?
2-(4-fluorophenyl)-4-methyl-3-oxoheptanenitrile has a molecular weight of 233.29 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-methyl-3-oxoheptanenitrile is sourced from PubChem (CID 43156922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).