3-[3-(4-fluorophenyl)-3-oxopropanoyl]benzonitrile

C16H10FNO2 — CID 67057138

IUPAC3-[3-(4-fluorophenyl)-3-oxopropanoyl]benzonitrile
SMILESN#Cc1cccc(C(=O)CC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C16H10FNO2/c17-14-6-4-12(5-7-14)15(19)9-16(20)13-3-1-2-11(8-13)10-18/h1-8H,9H2
InChIKeyIIFXXCNURBTBOX-UHFFFAOYSA-N
MW267.26 g/mol
LogP3.15
Rot. Bonds4

About 3-[3-(4-fluorophenyl)-3-oxopropanoyl]benzonitrile

3-[3-(4-fluorophenyl)-3-oxopropanoyl]benzonitrile (PubChem CID 67057138) has the molecular formula C16H10FNO2 and a molecular weight of 267.26 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-3-oxopropanoyl]benzonitrile.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-3-oxopropanoyl]benzonitrile
PubChem CID67057138
Molecular FormulaC16H10FNO2
Molecular Weight267.26 g/mol
Exact Mass267.07
IUPAC Name3-[3-(4-fluorophenyl)-3-oxopropanoyl]benzonitrile
SMILESN#Cc1cccc(C(=O)CC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C16H10FNO2/c17-14-6-4-12(5-7-14)15(19)9-16(20)13-3-1-2-11(8-13)10-18/h1-8H,9H2
InChIKeyIIFXXCNURBTBOX-UHFFFAOYSA-N
XLogP3.15
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-fluorophenyl)-4-oxobutoxy]benzonitrile
CID 60643686
3-(2-cyanoacetyl)benzonitrile
CID 23423882
3-(3-oxopentanoyl)benzonitrile
CID 63990730
3-(3-bromopropanoyl)benzonitrile
CID 91338411
methyl 4-(3-cyanophenyl)-2,4-dioxobutanoate
CID 63990922
3-(3-aminopropanoyl)benzonitrile
CID 117277123
[4-benzoyl-2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid
CID 22224646
4-N-(3-cyanophenyl)-1-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049931
3-(3-methylbutanoyl)benzonitrile
CID 58853951
(4-fluorophenyl)-[3-(2-phenylethynyl)phenyl]methanone
CID 68993545
3-(4-oxopentanoyl)benzonitrile
CID 43608274
3-cyano-N-[3-(4-fluorophenyl)-3-hydroxypropyl]benzamide
CID 110665732

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)-3-oxopropanoyl]benzonitrile?
The IUPAC name of 3-[3-(4-fluorophenyl)-3-oxopropanoyl]benzonitrile (CID 67057138) is 3-[3-(4-fluorophenyl)-3-oxopropanoyl]benzonitrile.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-3-oxopropanoyl]benzonitrile?
The canonical SMILES for 3-[3-(4-fluorophenyl)-3-oxopropanoyl]benzonitrile is N#Cc1cccc(C(=O)CC(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 3-[3-(4-fluorophenyl)-3-oxopropanoyl]benzonitrile?
The InChIKey is IIFXXCNURBTBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FNO2/c17-14-6-4-12(5-7-14)15(19)9-16(20)13-3-1-2-11(8-13)10-18/h1-8H,9H2.
What are the key properties of 3-[3-(4-fluorophenyl)-3-oxopropanoyl]benzonitrile?
3-[3-(4-fluorophenyl)-3-oxopropanoyl]benzonitrile has a molecular weight of 267.26 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-3-oxopropanoyl]benzonitrile is sourced from PubChem (CID 67057138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).