3-(5-acetyl-2-fluorophenyl)-4-methoxybenzonitrile

C16H12FNO2 — CID 106951013

IUPAC3-(5-acetyl-2-fluorophenyl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1-c1cc(C(C)=O)ccc1F
InChIInChI=1S/C16H12FNO2/c1-10(19)12-4-5-15(17)13(8-12)14-7-11(9-18)3-6-16(14)20-2/h3-8H,1-2H3
InChIKeyDGYUTDMWDCVUNM-UHFFFAOYSA-N
MW269.27 g/mol
LogP3.58
Rot. Bonds3

About 3-(5-acetyl-2-fluorophenyl)-4-methoxybenzonitrile

3-(5-acetyl-2-fluorophenyl)-4-methoxybenzonitrile (PubChem CID 106951013) has the molecular formula C16H12FNO2 and a molecular weight of 269.27 g/mol. Its IUPAC name is 3-(5-acetyl-2-fluorophenyl)-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-(5-acetyl-2-fluorophenyl)-4-methoxybenzonitrile
PubChem CID106951013
Molecular FormulaC16H12FNO2
Molecular Weight269.27 g/mol
Exact Mass269.09
IUPAC Name3-(5-acetyl-2-fluorophenyl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1-c1cc(C(C)=O)ccc1F
InChIInChI=1S/C16H12FNO2/c1-10(19)12-4-5-15(17)13(8-12)14-7-11(9-18)3-6-16(14)20-2/h3-8H,1-2H3
InChIKeyDGYUTDMWDCVUNM-UHFFFAOYSA-N
XLogP3.58
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-acetyl-2-methoxyphenoxy)methyl]-3-fluorobenzonitrile
CID 24696704
3-(5-chloro-2-hydroxyphenyl)-4-methoxybenzonitrile
CID 106951592
4-fluoro-3-(4-hydroxy-3-methoxyphenyl)benzonitrile
CID 53220839
3-[(4-acetyl-2-fluorophenoxy)methyl]-4-fluorobenzonitrile
CID 115610587
3-(3-cyanophenyl)-N-[3-(2,5-difluorophenyl)-4-methoxyphenyl]-3-oxopropanamide
CID 141034838
1-[3-(3-fluorophenyl)-4-methoxyphenyl]ethanone
CID 82541241
3-(2,5-dimethoxyphenyl)-4-fluorobenzoic acid
CID 53227234
5-(5-cyano-2-methoxyphenyl)-2,4-dimethylbenzoic acid
CID 107515777
4-(3-acetylphenoxy)-3-fluorobenzonitrile
CID 107665227
(4-cyano-2-methoxyphenyl) 2-(5-acetyl-2-methoxyphenyl)acetate
CID 43024517
4-acetyl-3-methoxybenzonitrile
CID 70047109
1-N,3-N-bis(5-cyano-2-fluorophenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 141157170

Frequently Asked Questions

What is the IUPAC name of 3-(5-acetyl-2-fluorophenyl)-4-methoxybenzonitrile?
The IUPAC name of 3-(5-acetyl-2-fluorophenyl)-4-methoxybenzonitrile (CID 106951013) is 3-(5-acetyl-2-fluorophenyl)-4-methoxybenzonitrile.
What is the SMILES notation for 3-(5-acetyl-2-fluorophenyl)-4-methoxybenzonitrile?
The canonical SMILES for 3-(5-acetyl-2-fluorophenyl)-4-methoxybenzonitrile is COc1ccc(C#N)cc1-c1cc(C(C)=O)ccc1F.
What is the InChIKey of 3-(5-acetyl-2-fluorophenyl)-4-methoxybenzonitrile?
The InChIKey is DGYUTDMWDCVUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO2/c1-10(19)12-4-5-15(17)13(8-12)14-7-11(9-18)3-6-16(14)20-2/h3-8H,1-2H3.
What are the key properties of 3-(5-acetyl-2-fluorophenyl)-4-methoxybenzonitrile?
3-(5-acetyl-2-fluorophenyl)-4-methoxybenzonitrile has a molecular weight of 269.27 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-acetyl-2-fluorophenyl)-4-methoxybenzonitrile is sourced from PubChem (CID 106951013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).