4-fluoro-3-[[4-(3-oxobutyl)phenoxy]methyl]benzonitrile

C18H16FNO2 — CID 24707921

IUPAC4-fluoro-3-[[4-(3-oxobutyl)phenoxy]methyl]benzonitrile
SMILESCC(=O)CCc1ccc(OCc2cc(C#N)ccc2F)cc1
InChIInChI=1S/C18H16FNO2/c1-13(21)2-3-14-4-7-17(8-5-14)22-12-16-10-15(11-20)6-9-18(16)19/h4-10H,2-3,12H2,1H3
InChIKeyTZHYDVGELYZFPB-UHFFFAOYSA-N
MW297.33 g/mol
LogP3.80
Rot. Bonds6

About 4-fluoro-3-[[4-(3-oxobutyl)phenoxy]methyl]benzonitrile

4-fluoro-3-[[4-(3-oxobutyl)phenoxy]methyl]benzonitrile (PubChem CID 24707921) has the molecular formula C18H16FNO2 and a molecular weight of 297.33 g/mol. Its IUPAC name is 4-fluoro-3-[[4-(3-oxobutyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[4-(3-oxobutyl)phenoxy]methyl]benzonitrile
PubChem CID24707921
Molecular FormulaC18H16FNO2
Molecular Weight297.33 g/mol
Exact Mass297.12
IUPAC Name4-fluoro-3-[[4-(3-oxobutyl)phenoxy]methyl]benzonitrile
SMILESCC(=O)CCc1ccc(OCc2cc(C#N)ccc2F)cc1
InChIInChI=1S/C18H16FNO2/c1-13(21)2-3-14-4-7-17(8-5-14)22-12-16-10-15(11-20)6-9-18(16)19/h4-10H,2-3,12H2,1H3
InChIKeyTZHYDVGELYZFPB-UHFFFAOYSA-N
XLogP3.80
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[[4-(2-oxopropyl)phenoxy]methyl]benzonitrile
CID 115495414
methyl 4-[(5-cyano-2-fluorophenyl)methoxy]benzoate
CID 60705441
4-fluoro-3-[[4-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 78930543
4-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]butan-2-one
CID 105371732
4-[4-[(2,6-difluorophenyl)methoxy]phenyl]butan-2-one
CID 103990814
4-[4-[(4-chloro-3-fluorophenyl)methoxy]phenyl]butan-2-one
CID 107881269
[4-[(5-cyano-2-fluorophenyl)methoxy]-2-methylphenyl]boronic acid
CID 83136877
3-[(4-acetyl-2-fluorophenoxy)methyl]-4-fluorobenzonitrile
CID 115610587
3-[[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]methyl]-4-fluorobenzonitrile
CID 107718208
3-[(2-acetyl-4-bromophenoxy)methyl]-4-fluorobenzonitrile
CID 60705974
4-[(4-acetyl-3-fluorophenoxy)methyl]benzonitrile
CID 91863386
4-fluoro-3-[(4-propylphenoxy)methyl]benzoic acid
CID 63530139

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[4-(3-oxobutyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[4-(3-oxobutyl)phenoxy]methyl]benzonitrile (CID 24707921) is 4-fluoro-3-[[4-(3-oxobutyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[4-(3-oxobutyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[4-(3-oxobutyl)phenoxy]methyl]benzonitrile is CC(=O)CCc1ccc(OCc2cc(C#N)ccc2F)cc1.
What is the InChIKey of 4-fluoro-3-[[4-(3-oxobutyl)phenoxy]methyl]benzonitrile?
The InChIKey is TZHYDVGELYZFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO2/c1-13(21)2-3-14-4-7-17(8-5-14)22-12-16-10-15(11-20)6-9-18(16)19/h4-10H,2-3,12H2,1H3.
What are the key properties of 4-fluoro-3-[[4-(3-oxobutyl)phenoxy]methyl]benzonitrile?
4-fluoro-3-[[4-(3-oxobutyl)phenoxy]methyl]benzonitrile has a molecular weight of 297.33 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[4-(3-oxobutyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 24707921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).