4-fluoro-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzonitrile

C14H17FN2O — CID 64597294

IUPAC4-fluoro-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESCOCC1CCN(Cc2cc(C#N)ccc2F)C1
InChIInChI=1S/C14H17FN2O/c1-18-10-12-4-5-17(8-12)9-13-6-11(7-16)2-3-14(13)15/h2-3,6,12H,4-5,8-10H2,1H3
InChIKeyYBELYOBGXLMBDF-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.17
Rot. Bonds4

About 4-fluoro-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzonitrile

4-fluoro-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 64597294) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 4-fluoro-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID64597294
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name4-fluoro-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESCOCC1CCN(Cc2cc(C#N)ccc2F)C1
InChIInChI=1S/C14H17FN2O/c1-18-10-12-4-5-17(8-12)9-13-6-11(7-16)2-3-14(13)15/h2-3,6,12H,4-5,8-10H2,1H3
InChIKeyYBELYOBGXLMBDF-UHFFFAOYSA-N
XLogP2.17
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzonitrile (CID 64597294) is 4-fluoro-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzonitrile is COCC1CCN(Cc2cc(C#N)ccc2F)C1.
What is the InChIKey of 4-fluoro-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is YBELYOBGXLMBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-18-10-12-4-5-17(8-12)9-13-6-11(7-16)2-3-14(13)15/h2-3,6,12H,4-5,8-10H2,1H3.
What are the key properties of 4-fluoro-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzonitrile?
4-fluoro-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 248.30 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 64597294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).