2-(4-fluorophenyl)-3-oxo-4-propylheptanenitrile

C16H20FNO — CID 82985348

IUPAC2-(4-fluorophenyl)-3-oxo-4-propylheptanenitrile
SMILESCCCC(CCC)C(=O)C(C#N)c1ccc(F)cc1
InChIInChI=1S/C16H20FNO/c1-3-5-13(6-4-2)16(19)15(11-18)12-7-9-14(17)10-8-12/h7-10,13,15H,3-6H2,1-2H3
InChIKeyKMXIEKCWJJLGQS-UHFFFAOYSA-N
MW261.34 g/mol
LogP4.22
Rot. Bonds7

About 2-(4-fluorophenyl)-3-oxo-4-propylheptanenitrile

2-(4-fluorophenyl)-3-oxo-4-propylheptanenitrile (PubChem CID 82985348) has the molecular formula C16H20FNO and a molecular weight of 261.34 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-oxo-4-propylheptanenitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-oxo-4-propylheptanenitrile
PubChem CID82985348
Molecular FormulaC16H20FNO
Molecular Weight261.34 g/mol
Exact Mass261.15
IUPAC Name2-(4-fluorophenyl)-3-oxo-4-propylheptanenitrile
SMILESCCCC(CCC)C(=O)C(C#N)c1ccc(F)cc1
InChIInChI=1S/C16H20FNO/c1-3-5-13(6-4-2)16(19)15(11-18)12-7-9-14(17)10-8-12/h7-10,13,15H,3-6H2,1-2H3
InChIKeyKMXIEKCWJJLGQS-UHFFFAOYSA-N
XLogP4.22
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-fluorophenyl)-4-methyl-3-oxoheptanenitrile
CID 43156922
2-(3-methoxyphenyl)-3-oxo-4-propylheptanenitrile
CID 82984266
2-(4-fluorophenyl)-5-methyl-3-oxohexanenitrile
CID 43156932
2-(3,5-difluorophenyl)-4-ethyl-3-oxohexanenitrile
CID 54959662
3-(4-ethylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334247
2-(2,4-dichlorophenyl)-3-oxo-4-propylheptanenitrile
CID 82985528
5-ethoxy-2-(4-fluorophenyl)-3-oxopentanenitrile
CID 43156916
4-ethyl-2-(4-methoxyphenyl)-3-oxohexanenitrile
CID 43334322
2-(4-fluorophenyl)-5-methoxy-3-oxopentanenitrile
CID 43156915
2-(4-fluorophenyl)-3-oxo-3-phenylpropanenitrile
CID 43334212
3-(2-chlorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334244
4-ethyl-2-(2-fluorophenyl)-3-oxohexanenitrile
CID 54977853

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-oxo-4-propylheptanenitrile?
The IUPAC name of 2-(4-fluorophenyl)-3-oxo-4-propylheptanenitrile (CID 82985348) is 2-(4-fluorophenyl)-3-oxo-4-propylheptanenitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-3-oxo-4-propylheptanenitrile?
The canonical SMILES for 2-(4-fluorophenyl)-3-oxo-4-propylheptanenitrile is CCCC(CCC)C(=O)C(C#N)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-3-oxo-4-propylheptanenitrile?
The InChIKey is KMXIEKCWJJLGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO/c1-3-5-13(6-4-2)16(19)15(11-18)12-7-9-14(17)10-8-12/h7-10,13,15H,3-6H2,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-3-oxo-4-propylheptanenitrile?
2-(4-fluorophenyl)-3-oxo-4-propylheptanenitrile has a molecular weight of 261.34 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-oxo-4-propylheptanenitrile is sourced from PubChem (CID 82985348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).