2-(3-fluorophenyl)-3-oxo-6-phenylhexanenitrile

C18H16FNO — CID 43334507

IUPAC2-(3-fluorophenyl)-3-oxo-6-phenylhexanenitrile
SMILESN#CC(C(=O)CCCc1ccccc1)c1cccc(F)c1
InChIInChI=1S/C18H16FNO/c19-16-10-5-9-15(12-16)17(13-20)18(21)11-4-8-14-6-2-1-3-7-14/h1-3,5-7,9-10,12,17H,4,8,11H2
InChIKeyNKECXSOFCJKFDH-UHFFFAOYSA-N
MW281.33 g/mol
LogP4.02
Rot. Bonds6

About 2-(3-fluorophenyl)-3-oxo-6-phenylhexanenitrile

2-(3-fluorophenyl)-3-oxo-6-phenylhexanenitrile (PubChem CID 43334507) has the molecular formula C18H16FNO and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-3-oxo-6-phenylhexanenitrile.

Molecular Properties

Compound Name2-(3-fluorophenyl)-3-oxo-6-phenylhexanenitrile
PubChem CID43334507
Molecular FormulaC18H16FNO
Molecular Weight281.33 g/mol
Exact Mass281.12
IUPAC Name2-(3-fluorophenyl)-3-oxo-6-phenylhexanenitrile
SMILESN#CC(C(=O)CCCc1ccccc1)c1cccc(F)c1
InChIInChI=1S/C18H16FNO/c19-16-10-5-9-15(12-16)17(13-20)18(21)11-4-8-14-6-2-1-3-7-14/h1-3,5-7,9-10,12,17H,4,8,11H2
InChIKeyNKECXSOFCJKFDH-UHFFFAOYSA-N
XLogP4.02
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chlorophenyl)-3-oxo-6-phenylhexanenitrile
CID 11808640
2-(3-fluorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile
CID 62503283
2-(3-fluorophenyl)-3-oxohexanenitrile
CID 43157077
2-(3-fluorophenyl)-5-(furan-2-yl)-3-oxopentanenitrile
CID 43334509
3-oxo-4-phenyl-2-[3-(trifluoromethylsulfanyl)phenyl]butanenitrile
CID 54533788
2-(benzylamino)-2-(3-fluorophenyl)acetonitrile
CID 10823953
[(3-fluorophenyl)-pyridin-2-ylmethyl] 4-phenylbutanoate
CID 56528308
2-(3-fluorophenyl)-2-(2-phenylethylamino)acetic acid
CID 84746879
2-(4-nitrophenyl)-3-oxo-5-phenylpentanenitrile
CID 11493076
2-(3-bromophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile
CID 62503285
2-(3-fluorophenyl)-N-(2-hydroxyethyl)-N-(2-phenylethyl)propanamide
CID 111477587
3-(5-bromofuran-2-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43334536

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-3-oxo-6-phenylhexanenitrile?
The IUPAC name of 2-(3-fluorophenyl)-3-oxo-6-phenylhexanenitrile (CID 43334507) is 2-(3-fluorophenyl)-3-oxo-6-phenylhexanenitrile.
What is the SMILES notation for 2-(3-fluorophenyl)-3-oxo-6-phenylhexanenitrile?
The canonical SMILES for 2-(3-fluorophenyl)-3-oxo-6-phenylhexanenitrile is N#CC(C(=O)CCCc1ccccc1)c1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)-3-oxo-6-phenylhexanenitrile?
The InChIKey is NKECXSOFCJKFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO/c19-16-10-5-9-15(12-16)17(13-20)18(21)11-4-8-14-6-2-1-3-7-14/h1-3,5-7,9-10,12,17H,4,8,11H2.
What are the key properties of 2-(3-fluorophenyl)-3-oxo-6-phenylhexanenitrile?
2-(3-fluorophenyl)-3-oxo-6-phenylhexanenitrile has a molecular weight of 281.33 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-3-oxo-6-phenylhexanenitrile is sourced from PubChem (CID 43334507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).