2-(3-fluorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile

C18H16FNO — CID 62503283

IUPAC2-(3-fluorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile
SMILESCc1ccc(CCC(=O)C(C#N)c2cccc(F)c2)cc1
InChIInChI=1S/C18H16FNO/c1-13-5-7-14(8-6-13)9-10-18(21)17(12-20)15-3-2-4-16(19)11-15/h2-8,11,17H,9-10H2,1H3
InChIKeyGPKOJLTYSAJQCC-UHFFFAOYSA-N
MW281.33 g/mol
LogP3.94
Rot. Bonds5

About 2-(3-fluorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile

2-(3-fluorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile (PubChem CID 62503283) has the molecular formula C18H16FNO and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile.

Molecular Properties

Compound Name2-(3-fluorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile
PubChem CID62503283
Molecular FormulaC18H16FNO
Molecular Weight281.33 g/mol
Exact Mass281.12
IUPAC Name2-(3-fluorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile
SMILESCc1ccc(CCC(=O)C(C#N)c2cccc(F)c2)cc1
InChIInChI=1S/C18H16FNO/c1-13-5-7-14(8-6-13)9-10-18(21)17(12-20)15-3-2-4-16(19)11-15/h2-8,11,17H,9-10H2,1H3
InChIKeyGPKOJLTYSAJQCC-UHFFFAOYSA-N
XLogP3.94
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile
CID 62503285
2-(3-fluorophenyl)-3-oxohexanenitrile
CID 43157077
2-(3-fluorophenyl)-3-oxo-6-phenylhexanenitrile
CID 43334507
2-(3-fluorophenyl)-5-(furan-2-yl)-3-oxopentanenitrile
CID 43334509
2-(2-chlorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile
CID 62503456
3-(2,3-dimethylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43334555
3-(5-bromofuran-2-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43334536
2-(3-fluorophenyl)-3-(4-methylthiophen-3-yl)-3-oxopropanenitrile
CID 79802733
2-(3-chlorophenyl)-3-oxo-6-phenylhexanenitrile
CID 11808640
5-cyclopentyl-2-(3-methylphenyl)-3-oxopentanenitrile
CID 62828902
3-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 65308161
2-(4-methylphenyl)-3-oxopentanenitrile
CID 11074143

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile?
The IUPAC name of 2-(3-fluorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile (CID 62503283) is 2-(3-fluorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile.
What is the SMILES notation for 2-(3-fluorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile?
The canonical SMILES for 2-(3-fluorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile is Cc1ccc(CCC(=O)C(C#N)c2cccc(F)c2)cc1.
What is the InChIKey of 2-(3-fluorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile?
The InChIKey is GPKOJLTYSAJQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO/c1-13-5-7-14(8-6-13)9-10-18(21)17(12-20)15-3-2-4-16(19)11-15/h2-8,11,17H,9-10H2,1H3.
What are the key properties of 2-(3-fluorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile?
2-(3-fluorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile has a molecular weight of 281.33 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-5-(4-methylphenyl)-3-oxopentanenitrile is sourced from PubChem (CID 62503283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).