4-ethyl-2-(2-fluorophenyl)-3-oxohexanenitrile

C14H16FNO — CID 54977853

IUPAC4-ethyl-2-(2-fluorophenyl)-3-oxohexanenitrile
SMILESCCC(CC)C(=O)C(C#N)c1ccccc1F
InChIInChI=1S/C14H16FNO/c1-3-10(4-2)14(17)12(9-16)11-7-5-6-8-13(11)15/h5-8,10,12H,3-4H2,1-2H3
InChIKeyPKRLEKDQPOSLRQ-UHFFFAOYSA-N
MW233.29 g/mol
LogP3.44
Rot. Bonds5

About 4-ethyl-2-(2-fluorophenyl)-3-oxohexanenitrile

4-ethyl-2-(2-fluorophenyl)-3-oxohexanenitrile (PubChem CID 54977853) has the molecular formula C14H16FNO and a molecular weight of 233.29 g/mol. Its IUPAC name is 4-ethyl-2-(2-fluorophenyl)-3-oxohexanenitrile.

Molecular Properties

Compound Name4-ethyl-2-(2-fluorophenyl)-3-oxohexanenitrile
PubChem CID54977853
Molecular FormulaC14H16FNO
Molecular Weight233.29 g/mol
Exact Mass233.12
IUPAC Name4-ethyl-2-(2-fluorophenyl)-3-oxohexanenitrile
SMILESCCC(CC)C(=O)C(C#N)c1ccccc1F
InChIInChI=1S/C14H16FNO/c1-3-10(4-2)14(17)12(9-16)11-7-5-6-8-13(11)15/h5-8,10,12H,3-4H2,1-2H3
InChIKeyPKRLEKDQPOSLRQ-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

4-cyclopropyl-2-(2-fluorophenyl)-3-oxopentanenitrile
CID 83155111
2-(2-fluorophenyl)-3-oxooctanenitrile
CID 54977906
2-(2-fluorophenyl)-6-methyl-3-oxoheptanenitrile
CID 54977905
2-(3,5-difluorophenyl)-4-ethyl-3-oxohexanenitrile
CID 54959662
4-ethyl-2-(4-methoxyphenyl)-3-oxohexanenitrile
CID 43334322
4-methyl-2-(2-methylphenyl)-3-oxohexanenitrile
CID 43156722
(2R)-N-[(S)-cyano-(2-fluorophenyl)methyl]-2-methylbutanamide
CID 95617372
3-(2-bromo-3-methylphenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile
CID 107982685
2-(4-fluorophenyl)-3-oxo-4-propylheptanenitrile
CID 82985348
3-(5-chlorothiophen-2-yl)-2-(2-fluorophenyl)-3-oxopropanenitrile
CID 62275930
3-(2,5-dibromophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile
CID 114373103
2-cyano-2-(2-ethylphenyl)acetic acid
CID 66922918

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(2-fluorophenyl)-3-oxohexanenitrile?
The IUPAC name of 4-ethyl-2-(2-fluorophenyl)-3-oxohexanenitrile (CID 54977853) is 4-ethyl-2-(2-fluorophenyl)-3-oxohexanenitrile.
What is the SMILES notation for 4-ethyl-2-(2-fluorophenyl)-3-oxohexanenitrile?
The canonical SMILES for 4-ethyl-2-(2-fluorophenyl)-3-oxohexanenitrile is CCC(CC)C(=O)C(C#N)c1ccccc1F.
What is the InChIKey of 4-ethyl-2-(2-fluorophenyl)-3-oxohexanenitrile?
The InChIKey is PKRLEKDQPOSLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO/c1-3-10(4-2)14(17)12(9-16)11-7-5-6-8-13(11)15/h5-8,10,12H,3-4H2,1-2H3.
What are the key properties of 4-ethyl-2-(2-fluorophenyl)-3-oxohexanenitrile?
4-ethyl-2-(2-fluorophenyl)-3-oxohexanenitrile 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 4-ethyl-2-(2-fluorophenyl)-3-oxohexanenitrile is sourced from PubChem (CID 54977853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).