3-[3-(4-fluorophenyl)-2-oxopropoxy]benzonitrile

C16H12FNO2 — CID 62030654

IUPAC3-[3-(4-fluorophenyl)-2-oxopropoxy]benzonitrile
SMILESN#Cc1cccc(OCC(=O)Cc2ccc(F)cc2)c1
InChIInChI=1S/C16H12FNO2/c17-14-6-4-12(5-7-14)8-15(19)11-20-16-3-1-2-13(9-16)10-18/h1-7,9H,8,11H2
InChIKeyVFEQURCGGFWSGN-UHFFFAOYSA-N
MW269.28 g/mol
LogP2.89
Rot. Bonds5

About 3-[3-(4-fluorophenyl)-2-oxopropoxy]benzonitrile

3-[3-(4-fluorophenyl)-2-oxopropoxy]benzonitrile (PubChem CID 62030654) has the molecular formula C16H12FNO2 and a molecular weight of 269.28 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-2-oxopropoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-2-oxopropoxy]benzonitrile
PubChem CID62030654
Molecular FormulaC16H12FNO2
Molecular Weight269.28 g/mol
Exact Mass269.09
IUPAC Name3-[3-(4-fluorophenyl)-2-oxopropoxy]benzonitrile
SMILESN#Cc1cccc(OCC(=O)Cc2ccc(F)cc2)c1
InChIInChI=1S/C16H12FNO2/c17-14-6-4-12(5-7-14)8-15(19)11-20-16-3-1-2-13(9-16)10-18/h1-7,9H,8,11H2
InChIKeyVFEQURCGGFWSGN-UHFFFAOYSA-N
XLogP2.89
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(3-cyanophenyl)-2-oxopropoxy]benzoic acid
CID 159873424
1-(4-fluorophenyl)-3-[3-(methoxymethyl)phenoxy]propan-2-one
CID 63985981
1-(4-fluorophenoxy)-3-phenylpropan-2-one
CID 43799903
3-(2-oxopentoxy)benzonitrile
CID 62044494
(3-cyanophenyl)methyl 2-(4-fluorophenoxy)acetate
CID 41383660
3-[4-(4-fluorophenyl)-4-oxobutoxy]benzonitrile
CID 60643686
1-(3,5-dichlorophenoxy)-3-(4-fluorophenyl)propan-2-one
CID 62033460
1-(4-fluorophenyl)-3-(4-nitrophenoxy)propan-2-one
CID 61031388
1-(3-bromo-4-fluorophenoxy)-3-(4-fluorophenyl)propan-2-one
CID 83234141
3-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 22264554
4-[(3-cyanophenoxy)methyl]-2-fluorobenzoic acid
CID 106698261
3-cyano-N-[3-[(4-fluorophenyl)methoxy]phenyl]benzamide
CID 46594970

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)-2-oxopropoxy]benzonitrile?
The IUPAC name of 3-[3-(4-fluorophenyl)-2-oxopropoxy]benzonitrile (CID 62030654) is 3-[3-(4-fluorophenyl)-2-oxopropoxy]benzonitrile.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-2-oxopropoxy]benzonitrile?
The canonical SMILES for 3-[3-(4-fluorophenyl)-2-oxopropoxy]benzonitrile is N#Cc1cccc(OCC(=O)Cc2ccc(F)cc2)c1.
What is the InChIKey of 3-[3-(4-fluorophenyl)-2-oxopropoxy]benzonitrile?
The InChIKey is VFEQURCGGFWSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO2/c17-14-6-4-12(5-7-14)8-15(19)11-20-16-3-1-2-13(9-16)10-18/h1-7,9H,8,11H2.
What are the key properties of 3-[3-(4-fluorophenyl)-2-oxopropoxy]benzonitrile?
3-[3-(4-fluorophenyl)-2-oxopropoxy]benzonitrile has a molecular weight of 269.28 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-2-oxopropoxy]benzonitrile is sourced from PubChem (CID 62030654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).