2-(3,5-difluorophenyl)-4-ethyl-3-oxohexanenitrile

C14H15F2NO — CID 54959662

IUPAC2-(3,5-difluorophenyl)-4-ethyl-3-oxohexanenitrile
SMILESCCC(CC)C(=O)C(C#N)c1cc(F)cc(F)c1
InChIInChI=1S/C14H15F2NO/c1-3-9(4-2)14(18)13(8-17)10-5-11(15)7-12(16)6-10/h5-7,9,13H,3-4H2,1-2H3
InChIKeyBYFUKVUFDPHTGL-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.58
Rot. Bonds5

About 2-(3,5-difluorophenyl)-4-ethyl-3-oxohexanenitrile

2-(3,5-difluorophenyl)-4-ethyl-3-oxohexanenitrile (PubChem CID 54959662) has the molecular formula C14H15F2NO and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-4-ethyl-3-oxohexanenitrile.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-4-ethyl-3-oxohexanenitrile
PubChem CID54959662
Molecular FormulaC14H15F2NO
Molecular Weight251.28 g/mol
Exact Mass251.11
IUPAC Name2-(3,5-difluorophenyl)-4-ethyl-3-oxohexanenitrile
SMILESCCC(CC)C(=O)C(C#N)c1cc(F)cc(F)c1
InChIInChI=1S/C14H15F2NO/c1-3-9(4-2)14(18)13(8-17)10-5-11(15)7-12(16)6-10/h5-7,9,13H,3-4H2,1-2H3
InChIKeyBYFUKVUFDPHTGL-UHFFFAOYSA-N
XLogP3.58
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-ethyl-2-(4-methoxyphenyl)-3-oxohexanenitrile
CID 43334322
4-ethyl-2-(2-fluorophenyl)-3-oxohexanenitrile
CID 54977853
2-(4-fluorophenyl)-3-oxo-4-propylheptanenitrile
CID 82985348
3-(3,5-dibromophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 107972454
3-(3-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 104853043
3-(2-chloro-4-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 106861376
2-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 61496396
2-(3,5-difluorophenyl)-3-methylpentanenitrile
CID 79446877
3-cyclooctyl-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 65018721
2-(4-fluorophenyl)-4-methyl-3-oxoheptanenitrile
CID 43156922
N-(1-cyanopropyl)-3,5-difluorobenzamide
CID 61119274
2-(3-fluorophenyl)-3-oxohexanenitrile
CID 43157077

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-4-ethyl-3-oxohexanenitrile?
The IUPAC name of 2-(3,5-difluorophenyl)-4-ethyl-3-oxohexanenitrile (CID 54959662) is 2-(3,5-difluorophenyl)-4-ethyl-3-oxohexanenitrile.
What is the SMILES notation for 2-(3,5-difluorophenyl)-4-ethyl-3-oxohexanenitrile?
The canonical SMILES for 2-(3,5-difluorophenyl)-4-ethyl-3-oxohexanenitrile is CCC(CC)C(=O)C(C#N)c1cc(F)cc(F)c1.
What is the InChIKey of 2-(3,5-difluorophenyl)-4-ethyl-3-oxohexanenitrile?
The InChIKey is BYFUKVUFDPHTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO/c1-3-9(4-2)14(18)13(8-17)10-5-11(15)7-12(16)6-10/h5-7,9,13H,3-4H2,1-2H3.
What are the key properties of 2-(3,5-difluorophenyl)-4-ethyl-3-oxohexanenitrile?
2-(3,5-difluorophenyl)-4-ethyl-3-oxohexanenitrile has a molecular weight of 251.28 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-4-ethyl-3-oxohexanenitrile is sourced from PubChem (CID 54959662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).