4-[2-(6-fluorocyclohexen-1-yl)ethynyl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide

C19H20FNO3 — CID 166960806

IUPAC4-[2-(6-fluorocyclohexen-1-yl)ethynyl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide
SMILESO=C(NCC1(O)COC1)c1ccc(C#CC2=CCCCC2F)cc1
InChIInChI=1S/C19H20FNO3/c20-17-4-2-1-3-15(17)8-5-14-6-9-16(10-7-14)18(22)21-11-19(23)12-24-13-19/h3,6-7,9-10,17,23H,1-2,4,11-13H2,(H,21,22)
InChIKeyWRJKOBFZFUYPSH-UHFFFAOYSA-N
MW329.37 g/mol
LogP1.98
Rot. Bonds3

About 4-[2-(6-fluorocyclohexen-1-yl)ethynyl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide

4-[2-(6-fluorocyclohexen-1-yl)ethynyl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide (PubChem CID 166960806) has the molecular formula C19H20FNO3 and a molecular weight of 329.37 g/mol. Its IUPAC name is 4-[2-(6-fluorocyclohexen-1-yl)ethynyl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[2-(6-fluorocyclohexen-1-yl)ethynyl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide
PubChem CID166960806
Molecular FormulaC19H20FNO3
Molecular Weight329.37 g/mol
Exact Mass329.14
IUPAC Name4-[2-(6-fluorocyclohexen-1-yl)ethynyl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide
SMILESO=C(NCC1(O)COC1)c1ccc(C#CC2=CCCCC2F)cc1
InChIInChI=1S/C19H20FNO3/c20-17-4-2-1-3-15(17)8-5-14-6-9-16(10-7-14)18(22)21-11-19(23)12-24-13-19/h3,6-7,9-10,17,23H,1-2,4,11-13H2,(H,21,22)
InChIKeyWRJKOBFZFUYPSH-UHFFFAOYSA-N
XLogP1.98
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-4-[2-(6-fluorocyclohexen-1-yl)ethynyl]benzamide
CID 166960587
N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(6-fluorocyclohexen-1-yl)ethynyl]benzamide
CID 166960776
1-[4-[2-(6-fluorocyclohexen-1-yl)ethynyl]phenyl]ethanone
CID 166960702
4-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
CID 113338032
4-[2-(2-fluorophenyl)ethynyl]-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 162688811
4-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethynyl]-N-[(4-fluorooxan-4-yl)methyl]benzamide
CID 166960801
N-[[1-(cyclopropylamino)cyclopentyl]methyl]-4-[2-(3,4-difluorophenyl)ethynyl]benzamide
CID 162688806
4-hydroxy-N-[(1-hydroxycycloheptyl)methyl]benzamide
CID 65123054
4-bromo-N-[(1-hydroxycyclobutyl)methyl]benzamide
CID 111445424
4-hydroxy-N-[(1-hydroxy-4-methylcyclohexyl)methyl]benzamide
CID 65119060
4-[2-(2-fluorophenyl)ethynyl]-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzamide
CID 162688790
4-bromo-N-[(4-ethyl-1-hydroxycyclohexyl)methyl]benzamide
CID 65124189

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-fluorocyclohexen-1-yl)ethynyl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide?
The IUPAC name of 4-[2-(6-fluorocyclohexen-1-yl)ethynyl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide (CID 166960806) is 4-[2-(6-fluorocyclohexen-1-yl)ethynyl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide.
What is the SMILES notation for 4-[2-(6-fluorocyclohexen-1-yl)ethynyl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide?
The canonical SMILES for 4-[2-(6-fluorocyclohexen-1-yl)ethynyl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide is O=C(NCC1(O)COC1)c1ccc(C#CC2=CCCCC2F)cc1.
What is the InChIKey of 4-[2-(6-fluorocyclohexen-1-yl)ethynyl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide?
The InChIKey is WRJKOBFZFUYPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO3/c20-17-4-2-1-3-15(17)8-5-14-6-9-16(10-7-14)18(22)21-11-19(23)12-24-13-19/h3,6-7,9-10,17,23H,1-2,4,11-13H2,(H,21,22).
What are the key properties of 4-[2-(6-fluorocyclohexen-1-yl)ethynyl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide?
4-[2-(6-fluorocyclohexen-1-yl)ethynyl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide has a molecular weight of 329.37 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-fluorocyclohexen-1-yl)ethynyl]-N-[(3-hydroxyoxetan-3-yl)methyl]benzamide is sourced from PubChem (CID 166960806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).