3-fluoro-4-[2-(4-methylphenyl)-2-oxoethoxy]benzonitrile

C16H12FNO2 — CID 103793465

IUPAC3-fluoro-4-[2-(4-methylphenyl)-2-oxoethoxy]benzonitrile
SMILESCc1ccc(C(=O)COc2ccc(C#N)cc2F)cc1
InChIInChI=1S/C16H12FNO2/c1-11-2-5-13(6-3-11)15(19)10-20-16-7-4-12(9-18)8-14(16)17/h2-8H,10H2,1H3
InChIKeyHKWSKDRJUOTTMU-UHFFFAOYSA-N
MW269.28 g/mol
LogP3.27
Rot. Bonds4

About 3-fluoro-4-[2-(4-methylphenyl)-2-oxoethoxy]benzonitrile

3-fluoro-4-[2-(4-methylphenyl)-2-oxoethoxy]benzonitrile (PubChem CID 103793465) has the molecular formula C16H12FNO2 and a molecular weight of 269.28 g/mol. Its IUPAC name is 3-fluoro-4-[2-(4-methylphenyl)-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[2-(4-methylphenyl)-2-oxoethoxy]benzonitrile
PubChem CID103793465
Molecular FormulaC16H12FNO2
Molecular Weight269.28 g/mol
Exact Mass269.09
IUPAC Name3-fluoro-4-[2-(4-methylphenyl)-2-oxoethoxy]benzonitrile
SMILESCc1ccc(C(=O)COc2ccc(C#N)cc2F)cc1
InChIInChI=1S/C16H12FNO2/c1-11-2-5-13(6-3-11)15(19)10-20-16-7-4-12(9-18)8-14(16)17/h2-8H,10H2,1H3
InChIKeyHKWSKDRJUOTTMU-UHFFFAOYSA-N
XLogP3.27
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(3-chlorophenyl)-2-oxoethoxy]-3-fluorobenzonitrile
CID 103793495
3-[2-(4-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760383
4-methyl-3-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile
CID 107659317
3-fluoro-4-(2-methylprop-2-enoxy)benzonitrile
CID 103793496
3-fluoro-4-(3-oxo-3-phenylpropoxy)benzonitrile
CID 107666528
ethyl 4-(4-cyano-2-fluorophenoxy)-2,2-dimethyl-3-oxobutanoate
CID 107666565
2-(2,4-dimethylphenoxy)-1-(4-methylphenyl)ethanone
CID 43411920
4-[2-(4-bromophenyl)-2-oxoethoxy]-3-ethoxybenzonitrile
CID 7993336
4-[2-(4-tert-butylphenyl)-2-oxoethoxy]-3-methoxybenzonitrile
CID 7252104
2-(5-bromo-2-fluorophenoxy)-1-(4-methylphenyl)ethanone
CID 114674097
4-[2-(3,4-difluorophenoxy)acetyl]benzonitrile
CID 43612525
3-ethoxy-4-phenacyloxybenzonitrile
CID 7993363

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-(4-methylphenyl)-2-oxoethoxy]benzonitrile?
The IUPAC name of 3-fluoro-4-[2-(4-methylphenyl)-2-oxoethoxy]benzonitrile (CID 103793465) is 3-fluoro-4-[2-(4-methylphenyl)-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[2-(4-methylphenyl)-2-oxoethoxy]benzonitrile?
The canonical SMILES for 3-fluoro-4-[2-(4-methylphenyl)-2-oxoethoxy]benzonitrile is Cc1ccc(C(=O)COc2ccc(C#N)cc2F)cc1.
What is the InChIKey of 3-fluoro-4-[2-(4-methylphenyl)-2-oxoethoxy]benzonitrile?
The InChIKey is HKWSKDRJUOTTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO2/c1-11-2-5-13(6-3-11)15(19)10-20-16-7-4-12(9-18)8-14(16)17/h2-8H,10H2,1H3.
What are the key properties of 3-fluoro-4-[2-(4-methylphenyl)-2-oxoethoxy]benzonitrile?
3-fluoro-4-[2-(4-methylphenyl)-2-oxoethoxy]benzonitrile has a molecular weight of 269.28 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-(4-methylphenyl)-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 103793465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).