2-(4-fluorophenyl)-5-methyl-3-oxohexanenitrile

C13H14FNO — CID 43156932

IUPAC2-(4-fluorophenyl)-5-methyl-3-oxohexanenitrile
SMILESCC(C)CC(=O)C(C#N)c1ccc(F)cc1
InChIInChI=1S/C13H14FNO/c1-9(2)7-13(16)12(8-15)10-3-5-11(14)6-4-10/h3-6,9,12H,7H2,1-2H3
InChIKeyOUYWKMDPGNLNCF-UHFFFAOYSA-N
MW219.26 g/mol
LogP3.05
Rot. Bonds4

About 2-(4-fluorophenyl)-5-methyl-3-oxohexanenitrile

2-(4-fluorophenyl)-5-methyl-3-oxohexanenitrile (PubChem CID 43156932) has the molecular formula C13H14FNO and a molecular weight of 219.26 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-methyl-3-oxohexanenitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-methyl-3-oxohexanenitrile
PubChem CID43156932
Molecular FormulaC13H14FNO
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name2-(4-fluorophenyl)-5-methyl-3-oxohexanenitrile
SMILESCC(C)CC(=O)C(C#N)c1ccc(F)cc1
InChIInChI=1S/C13H14FNO/c1-9(2)7-13(16)12(8-15)10-3-5-11(14)6-4-10/h3-6,9,12H,7H2,1-2H3
InChIKeyOUYWKMDPGNLNCF-UHFFFAOYSA-N
XLogP3.05
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-methyl-3-oxohexanenitrile?
The IUPAC name of 2-(4-fluorophenyl)-5-methyl-3-oxohexanenitrile (CID 43156932) is 2-(4-fluorophenyl)-5-methyl-3-oxohexanenitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-5-methyl-3-oxohexanenitrile?
The canonical SMILES for 2-(4-fluorophenyl)-5-methyl-3-oxohexanenitrile is CC(C)CC(=O)C(C#N)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-5-methyl-3-oxohexanenitrile?
The InChIKey is OUYWKMDPGNLNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO/c1-9(2)7-13(16)12(8-15)10-3-5-11(14)6-4-10/h3-6,9,12H,7H2,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-5-methyl-3-oxohexanenitrile?
2-(4-fluorophenyl)-5-methyl-3-oxohexanenitrile has a molecular weight of 219.26 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-methyl-3-oxohexanenitrile is sourced from PubChem (CID 43156932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).