3-fluoro-4-(3-oxo-3-phenylpropoxy)benzonitrile

C16H12FNO2 — CID 107666528

IUPAC3-fluoro-4-(3-oxo-3-phenylpropoxy)benzonitrile
SMILESN#Cc1ccc(OCCC(=O)c2ccccc2)c(F)c1
InChIInChI=1S/C16H12FNO2/c17-14-10-12(11-18)6-7-16(14)20-9-8-15(19)13-4-2-1-3-5-13/h1-7,10H,8-9H2
InChIKeyDAZGOBXPZFHOJD-UHFFFAOYSA-N
MW269.28 g/mol
LogP3.35
Rot. Bonds5

About 3-fluoro-4-(3-oxo-3-phenylpropoxy)benzonitrile

3-fluoro-4-(3-oxo-3-phenylpropoxy)benzonitrile (PubChem CID 107666528) has the molecular formula C16H12FNO2 and a molecular weight of 269.28 g/mol. Its IUPAC name is 3-fluoro-4-(3-oxo-3-phenylpropoxy)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(3-oxo-3-phenylpropoxy)benzonitrile
PubChem CID107666528
Molecular FormulaC16H12FNO2
Molecular Weight269.28 g/mol
Exact Mass269.09
IUPAC Name3-fluoro-4-(3-oxo-3-phenylpropoxy)benzonitrile
SMILESN#Cc1ccc(OCCC(=O)c2ccccc2)c(F)c1
InChIInChI=1S/C16H12FNO2/c17-14-10-12(11-18)6-7-16(14)20-9-8-15(19)13-4-2-1-3-5-13/h1-7,10H,8-9H2
InChIKeyDAZGOBXPZFHOJD-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-(3-oxo-3-phenylpropoxy)benzonitrile
CID 116692131
4-(4-cyano-2-fluorophenoxy)-N,N-dimethylbutanamide
CID 107670437
3-fluoro-4-(5-oxohexoxy)benzonitrile
CID 104891719
3-fluoro-4-(4-oxo-4-thiophen-2-ylbutoxy)benzonitrile
CID 107666584
3-fluoro-4-(2-phenylsulfanylethoxy)benzonitrile
CID 103924492
3-fluoro-4-[2-(4-methylphenyl)-2-oxoethoxy]benzonitrile
CID 103793465
4-[2-(3-chlorophenyl)-2-oxoethoxy]-3-fluorobenzonitrile
CID 103793495
4-[2-(4-cyanophenoxy)ethoxy]-3-fluorobenzonitrile
CID 103792210
4-(9-bromononoxy)-3-fluorobenzonitrile
CID 107670352
3-(2-fluorophenoxy)-1-(4-fluorophenyl)propan-1-one
CID 43793598
4-[3-(benzylamino)propoxy]-3-fluorobenzonitrile
CID 114783255
2-(4-cyano-2-fluorophenoxy)-N-(2-fluorophenyl)acetamide
CID 103793510

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-oxo-3-phenylpropoxy)benzonitrile?
The IUPAC name of 3-fluoro-4-(3-oxo-3-phenylpropoxy)benzonitrile (CID 107666528) is 3-fluoro-4-(3-oxo-3-phenylpropoxy)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(3-oxo-3-phenylpropoxy)benzonitrile?
The canonical SMILES for 3-fluoro-4-(3-oxo-3-phenylpropoxy)benzonitrile is N#Cc1ccc(OCCC(=O)c2ccccc2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(3-oxo-3-phenylpropoxy)benzonitrile?
The InChIKey is DAZGOBXPZFHOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO2/c17-14-10-12(11-18)6-7-16(14)20-9-8-15(19)13-4-2-1-3-5-13/h1-7,10H,8-9H2.
What are the key properties of 3-fluoro-4-(3-oxo-3-phenylpropoxy)benzonitrile?
3-fluoro-4-(3-oxo-3-phenylpropoxy)benzonitrile has a molecular weight of 269.28 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-oxo-3-phenylpropoxy)benzonitrile is sourced from PubChem (CID 107666528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).