3-fluoro-4-[(3-methylpiperidin-3-yl)oxymethyl]benzonitrile

C14H17FN2O — CID 107385655

IUPAC3-fluoro-4-[(3-methylpiperidin-3-yl)oxymethyl]benzonitrile
SMILESCC1(OCc2ccc(C#N)cc2F)CCCNC1
InChIInChI=1S/C14H17FN2O/c1-14(5-2-6-17-10-14)18-9-12-4-3-11(8-16)7-13(12)15/h3-4,7,17H,2,5-6,9-10H2,1H3
InChIKeyJYIXTRQZEPSVGA-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.36
Rot. Bonds3

About 3-fluoro-4-[(3-methylpiperidin-3-yl)oxymethyl]benzonitrile

3-fluoro-4-[(3-methylpiperidin-3-yl)oxymethyl]benzonitrile (PubChem CID 107385655) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 3-fluoro-4-[(3-methylpiperidin-3-yl)oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(3-methylpiperidin-3-yl)oxymethyl]benzonitrile
PubChem CID107385655
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name3-fluoro-4-[(3-methylpiperidin-3-yl)oxymethyl]benzonitrile
SMILESCC1(OCc2ccc(C#N)cc2F)CCCNC1
InChIInChI=1S/C14H17FN2O/c1-14(5-2-6-17-10-14)18-9-12-4-3-11(8-16)7-13(12)15/h3-4,7,17H,2,5-6,9-10H2,1H3
InChIKeyJYIXTRQZEPSVGA-UHFFFAOYSA-N
XLogP2.36
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(3-methylpiperidin-3-yl)oxymethyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(3-methylpiperidin-3-yl)oxymethyl]benzonitrile (CID 107385655) is 3-fluoro-4-[(3-methylpiperidin-3-yl)oxymethyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(3-methylpiperidin-3-yl)oxymethyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(3-methylpiperidin-3-yl)oxymethyl]benzonitrile is CC1(OCc2ccc(C#N)cc2F)CCCNC1.
What is the InChIKey of 3-fluoro-4-[(3-methylpiperidin-3-yl)oxymethyl]benzonitrile?
The InChIKey is JYIXTRQZEPSVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-14(5-2-6-17-10-14)18-9-12-4-3-11(8-16)7-13(12)15/h3-4,7,17H,2,5-6,9-10H2,1H3.
What are the key properties of 3-fluoro-4-[(3-methylpiperidin-3-yl)oxymethyl]benzonitrile?
3-fluoro-4-[(3-methylpiperidin-3-yl)oxymethyl]benzonitrile has a molecular weight of 248.30 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(3-methylpiperidin-3-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 107385655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).