3-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzonitrile

C14H17FN2O3S — CID 103793518

IUPAC3-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzonitrile
SMILESCS(=O)(=O)N1CCCC(COc2ccc(C#N)cc2F)C1
InChIInChI=1S/C14H17FN2O3S/c1-21(18,19)17-6-2-3-12(9-17)10-20-14-5-4-11(8-16)7-13(14)15/h4-5,7,12H,2-3,6,9-10H2,1H3
InChIKeyJSXQEKZUUCHYEA-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.75
Rot. Bonds4

About 3-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzonitrile

3-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzonitrile (PubChem CID 103793518) has the molecular formula C14H17FN2O3S and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzonitrile
PubChem CID103793518
Molecular FormulaC14H17FN2O3S
Molecular Weight312.37 g/mol
Exact Mass312.09
IUPAC Name3-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzonitrile
SMILESCS(=O)(=O)N1CCCC(COc2ccc(C#N)cc2F)C1
InChIInChI=1S/C14H17FN2O3S/c1-21(18,19)17-6-2-3-12(9-17)10-20-14-5-4-11(8-16)7-13(14)15/h4-5,7,12H,2-3,6,9-10H2,1H3
InChIKeyJSXQEKZUUCHYEA-UHFFFAOYSA-N
XLogP1.75
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-bromo-2-methylphenoxy)methyl]-1-methylsulfonylpiperidine
CID 107284258
5-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzaldehyde
CID 79612879
1-ethylsulfonyl-3-[(2-fluorophenoxy)methyl]piperidine
CID 110638637
2-amino-3-[(1-methylsulfonylpiperidin-3-yl)methoxy]phenol
CID 114764358
3-[(1-methylsulfonylpiperidin-3-yl)methoxy]pyridin-2-amine
CID 79604536
3-fluoro-4-(pyrrolidin-3-ylmethoxy)benzonitrile
CID 62372817
2-[4-[(1-methylsulfonylpiperidin-3-yl)methoxy]phenyl]ethanol
CID 107709460
4-cyano-2,6-difluoro-N-(1-methylsulfonylpiperidin-3-yl)benzamide
CID 136513861
4-fluoro-3-methoxy-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 114839567
3-bromo-5-fluoro-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]aniline
CID 79612824
[2-chloro-6-[(1-methylsulfonylpiperidin-3-yl)methoxy]phenyl]methanol
CID 114320416
4-[[1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]methoxy]-3-methoxybenzonitrile
CID 155503125

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzonitrile?
The IUPAC name of 3-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzonitrile (CID 103793518) is 3-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzonitrile is CS(=O)(=O)N1CCCC(COc2ccc(C#N)cc2F)C1.
What is the InChIKey of 3-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzonitrile?
The InChIKey is JSXQEKZUUCHYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3S/c1-21(18,19)17-6-2-3-12(9-17)10-20-14-5-4-11(8-16)7-13(14)15/h4-5,7,12H,2-3,6,9-10H2,1H3.
What are the key properties of 3-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzonitrile?
3-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzonitrile has a molecular weight of 312.37 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzonitrile is sourced from PubChem (CID 103793518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).