2-(2-fluorophenyl)-6-methyl-3-oxoheptanenitrile

C14H16FNO — CID 54977905

IUPAC2-(2-fluorophenyl)-6-methyl-3-oxoheptanenitrile
SMILESCC(C)CCC(=O)C(C#N)c1ccccc1F
InChIInChI=1S/C14H16FNO/c1-10(2)7-8-14(17)12(9-16)11-5-3-4-6-13(11)15/h3-6,10,12H,7-8H2,1-2H3
InChIKeyMDSZIMFYLLYBSZ-UHFFFAOYSA-N
MW233.29 g/mol
LogP3.44
Rot. Bonds5

About 2-(2-fluorophenyl)-6-methyl-3-oxoheptanenitrile

2-(2-fluorophenyl)-6-methyl-3-oxoheptanenitrile (PubChem CID 54977905) has the molecular formula C14H16FNO and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-6-methyl-3-oxoheptanenitrile.

Molecular Properties

Compound Name2-(2-fluorophenyl)-6-methyl-3-oxoheptanenitrile
PubChem CID54977905
Molecular FormulaC14H16FNO
Molecular Weight233.29 g/mol
Exact Mass233.12
IUPAC Name2-(2-fluorophenyl)-6-methyl-3-oxoheptanenitrile
SMILESCC(C)CCC(=O)C(C#N)c1ccccc1F
InChIInChI=1S/C14H16FNO/c1-10(2)7-8-14(17)12(9-16)11-5-3-4-6-13(11)15/h3-6,10,12H,7-8H2,1-2H3
InChIKeyMDSZIMFYLLYBSZ-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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Related Compounds

2-(2-fluorophenyl)-3-oxooctanenitrile
CID 54977906
4-ethyl-2-(2-fluorophenyl)-3-oxohexanenitrile
CID 54977853
4-cyclopropyl-2-(2-fluorophenyl)-3-oxopentanenitrile
CID 83155111
2-(2-fluorophenyl)-5-methylhexanoic acid
CID 79439797
N-[cyano-(2-fluorophenyl)methyl]-N,3-dimethylbutanamide
CID 82118902
N-[(S)-cyano-(2-fluorophenyl)methyl]-3-propan-2-yloxypropanamide
CID 95617367
2-(2,4-difluorophenyl)-3-oxononanenitrile
CID 114752877
3-(2-bromo-3-methylphenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile
CID 107982685
(2R)-N-[(S)-cyano-(2-fluorophenyl)methyl]-2-methylbutanamide
CID 95617372
2-(2-methylphenyl)-3-oxononanenitrile
CID 114752854
3-(5-chlorothiophen-2-yl)-2-(2-fluorophenyl)-3-oxopropanenitrile
CID 62275930
2-(2-chlorophenyl)-3-oxononanenitrile
CID 70593681

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-6-methyl-3-oxoheptanenitrile?
The IUPAC name of 2-(2-fluorophenyl)-6-methyl-3-oxoheptanenitrile (CID 54977905) is 2-(2-fluorophenyl)-6-methyl-3-oxoheptanenitrile.
What is the SMILES notation for 2-(2-fluorophenyl)-6-methyl-3-oxoheptanenitrile?
The canonical SMILES for 2-(2-fluorophenyl)-6-methyl-3-oxoheptanenitrile is CC(C)CCC(=O)C(C#N)c1ccccc1F.
What is the InChIKey of 2-(2-fluorophenyl)-6-methyl-3-oxoheptanenitrile?
The InChIKey is MDSZIMFYLLYBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO/c1-10(2)7-8-14(17)12(9-16)11-5-3-4-6-13(11)15/h3-6,10,12H,7-8H2,1-2H3.
What are the key properties of 2-(2-fluorophenyl)-6-methyl-3-oxoheptanenitrile?
2-(2-fluorophenyl)-6-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-(2-fluorophenyl)-6-methyl-3-oxoheptanenitrile is sourced from PubChem (CID 54977905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).