3-fluoro-4-[[6-[4-(2-oxoethyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]benzonitrile

C21H19FN2O2 — CID 166715618

IUPAC3-fluoro-4-[[6-[4-(2-oxoethyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]benzonitrile
SMILESN#Cc1ccc(COc2cccc(C3=CCC(CC=O)CC3)n2)c(F)c1
InChIInChI=1S/C21H19FN2O2/c22-19-12-16(13-23)6-9-18(19)14-26-21-3-1-2-20(24-21)17-7-4-15(5-8-17)10-11-25/h1-3,6-7,9,11-12,15H,4-5,8,10,14H2
InChIKeyAIGWPKQTLXMSGL-UHFFFAOYSA-N
MW350.39 g/mol
LogP4.44
Rot. Bonds6

About 3-fluoro-4-[[6-[4-(2-oxoethyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]benzonitrile

3-fluoro-4-[[6-[4-(2-oxoethyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]benzonitrile (PubChem CID 166715618) has the molecular formula C21H19FN2O2 and a molecular weight of 350.39 g/mol. Its IUPAC name is 3-fluoro-4-[[6-[4-(2-oxoethyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[6-[4-(2-oxoethyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]benzonitrile
PubChem CID166715618
Molecular FormulaC21H19FN2O2
Molecular Weight350.39 g/mol
Exact Mass350.14
IUPAC Name3-fluoro-4-[[6-[4-(2-oxoethyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]benzonitrile
SMILESN#Cc1ccc(COc2cccc(C3=CCC(CC=O)CC3)n2)c(F)c1
InChIInChI=1S/C21H19FN2O2/c22-19-12-16(13-23)6-9-18(19)14-26-21-3-1-2-20(24-21)17-7-4-15(5-8-17)10-11-25/h1-3,6-7,9,11-12,15H,4-5,8,10,14H2
InChIKeyAIGWPKQTLXMSGL-UHFFFAOYSA-N
XLogP4.44
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-[(6-piperidin-1-id-4-yl-2-pyridinyl)oxymethyl]benzonitrile
CID 178135367
4-[(6-chloro-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile
CID 134611185
3-fluoro-4-[(6-methyl-2-pyridinyl)oxymethyl]benzonitrile
CID 156731509
2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetohydrazide
CID 178144049
2-[4-[(1-but-2-ynylimidazol-2-yl)methyl]cyclohexen-1-yl]-6-[(4-chloro-2-fluorophenyl)methoxy]pyridine
CID 175490840
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 164760689
3-fluoro-4-[[3-fluoro-6-[4-[[1-[[(2S)-oxetan-2-yl]methyl]imidazol-2-yl]methyl]cyclohexen-1-yl]-2-pyridinyl]oxymethyl]benzonitrile
CID 175490819
4-[[6-(azetidin-3-ylamino)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 165174651
3-fluoro-4-[[6-(2-oxopiperazin-1-yl)-2-pyridinyl]oxymethyl]benzonitrile
CID 150388776
methyl 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylphenyl]acetate
CID 155433808
4-[[6-[2,5-difluoro-4-[[3-(3-oxo-1,2,4-thiadiazol-5-yl)-1H-1,2,4-triazol-5-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 178144047
3-fluoro-4-[[6-[2,3,6-trifluoro-4-[[6-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]benzonitrile
CID 175755412

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[6-[4-(2-oxoethyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[6-[4-(2-oxoethyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]benzonitrile (CID 166715618) is 3-fluoro-4-[[6-[4-(2-oxoethyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[6-[4-(2-oxoethyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[6-[4-(2-oxoethyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]benzonitrile is N#Cc1ccc(COc2cccc(C3=CCC(CC=O)CC3)n2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[6-[4-(2-oxoethyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]benzonitrile?
The InChIKey is AIGWPKQTLXMSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O2/c22-19-12-16(13-23)6-9-18(19)14-26-21-3-1-2-20(24-21)17-7-4-15(5-8-17)10-11-25/h1-3,6-7,9,11-12,15H,4-5,8,10,14H2.
What are the key properties of 3-fluoro-4-[[6-[4-(2-oxoethyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]benzonitrile?
3-fluoro-4-[[6-[4-(2-oxoethyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]benzonitrile has a molecular weight of 350.39 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[6-[4-(2-oxoethyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]benzonitrile is sourced from PubChem (CID 166715618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).