3-[(4-acetyl-2-fluorophenoxy)methyl]-4-fluorobenzonitrile

C16H11F2NO2 — CID 115610587

IUPAC3-[(4-acetyl-2-fluorophenoxy)methyl]-4-fluorobenzonitrile
SMILESCC(=O)c1ccc(OCc2cc(C#N)ccc2F)c(F)c1
InChIInChI=1S/C16H11F2NO2/c1-10(20)12-3-5-16(15(18)7-12)21-9-13-6-11(8-19)2-4-14(13)17/h2-7H,9H2,1H3
InChIKeyGEIDDYMKKMLTTQ-UHFFFAOYSA-N
MW287.27 g/mol
LogP3.62
Rot. Bonds4

About 3-[(4-acetyl-2-fluorophenoxy)methyl]-4-fluorobenzonitrile

3-[(4-acetyl-2-fluorophenoxy)methyl]-4-fluorobenzonitrile (PubChem CID 115610587) has the molecular formula C16H11F2NO2 and a molecular weight of 287.27 g/mol. Its IUPAC name is 3-[(4-acetyl-2-fluorophenoxy)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(4-acetyl-2-fluorophenoxy)methyl]-4-fluorobenzonitrile
PubChem CID115610587
Molecular FormulaC16H11F2NO2
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name3-[(4-acetyl-2-fluorophenoxy)methyl]-4-fluorobenzonitrile
SMILESCC(=O)c1ccc(OCc2cc(C#N)ccc2F)c(F)c1
InChIInChI=1S/C16H11F2NO2/c1-10(20)12-3-5-16(15(18)7-12)21-9-13-6-11(8-19)2-4-14(13)17/h2-7H,9H2,1H3
InChIKeyGEIDDYMKKMLTTQ-UHFFFAOYSA-N
XLogP3.62
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-cyano-2-fluorophenyl)methoxy]-3-fluorobenzoic acid
CID 107690131
4-[(4-acetyl-2-methoxyphenoxy)methyl]-3-fluorobenzonitrile
CID 24696704
3-[(2-acetyl-4-bromophenoxy)methyl]-4-fluorobenzonitrile
CID 60705974
methyl 4-[(5-cyano-2-fluorophenyl)methoxy]benzoate
CID 60705441
4-fluoro-3-[[4-(2-oxopropyl)phenoxy]methyl]benzonitrile
CID 115495414
4-[(2-fluoro-4-propanoylphenoxy)methyl]benzonitrile
CID 155087147
3-[(5-cyano-2-fluorophenyl)methoxy]-2-methylbenzoic acid
CID 82808999
3-(5-acetyl-2-fluorophenyl)-4-methoxybenzonitrile
CID 106951013
1-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-fluorophenyl]ethanone
CID 115610625
1-[3-fluoro-4-[(4-hydroxyphenyl)methoxy]phenyl]ethanone
CID 113389556
1-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]ethanone
CID 112689439
4-fluoro-3-[[4-(3-oxobutyl)phenoxy]methyl]benzonitrile
CID 24707921

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetyl-2-fluorophenoxy)methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(4-acetyl-2-fluorophenoxy)methyl]-4-fluorobenzonitrile (CID 115610587) is 3-[(4-acetyl-2-fluorophenoxy)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(4-acetyl-2-fluorophenoxy)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(4-acetyl-2-fluorophenoxy)methyl]-4-fluorobenzonitrile is CC(=O)c1ccc(OCc2cc(C#N)ccc2F)c(F)c1.
What is the InChIKey of 3-[(4-acetyl-2-fluorophenoxy)methyl]-4-fluorobenzonitrile?
The InChIKey is GEIDDYMKKMLTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2NO2/c1-10(20)12-3-5-16(15(18)7-12)21-9-13-6-11(8-19)2-4-14(13)17/h2-7H,9H2,1H3.
What are the key properties of 3-[(4-acetyl-2-fluorophenoxy)methyl]-4-fluorobenzonitrile?
3-[(4-acetyl-2-fluorophenoxy)methyl]-4-fluorobenzonitrile has a molecular weight of 287.27 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-acetyl-2-fluorophenoxy)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 115610587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).