3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzonitrile

C14H17FN2O — CID 102957806

IUPAC3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzonitrile
SMILESCOC1CCCN(Cc2cc(F)cc(C#N)c2)C1
InChIInChI=1S/C14H17FN2O/c1-18-14-3-2-4-17(10-14)9-12-5-11(8-16)6-13(15)7-12/h5-7,14H,2-4,9-10H2,1H3
InChIKeyKRDVNUPCXGBONG-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.31
Rot. Bonds3

About 3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzonitrile

3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzonitrile (PubChem CID 102957806) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzonitrile
PubChem CID102957806
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzonitrile
SMILESCOC1CCCN(Cc2cc(F)cc(C#N)c2)C1
InChIInChI=1S/C14H17FN2O/c1-18-14-3-2-4-17(10-14)9-12-5-11(8-16)6-13(15)7-12/h5-7,14H,2-4,9-10H2,1H3
InChIKeyKRDVNUPCXGBONG-UHFFFAOYSA-N
XLogP2.31
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 102964533
3-[3-[(3-ethoxypiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79697073
4-[(3-methoxypiperidin-1-yl)methyl]pyridine
CID 131702809
2-fluoro-3-[(3-methoxypiperidin-1-yl)methyl]benzonitrile
CID 103912132
3-[3-fluoro-5-[[3-(methoxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
CID 106588441
methyl 2-fluoro-4-[(3-methoxypiperidin-1-yl)methyl]benzoate
CID 103749371
1-[(4-iodophenyl)methyl]-3-methoxypiperidine
CID 103713929
1-[(5-bromofuran-3-yl)methyl]-3-methoxypiperidine
CID 130727806
2-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzoic acid
CID 107880927
[3-[(3-methoxypiperidin-1-yl)methyl]phenyl]methanamine
CID 102956590
3-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 102964608
4-[(3-methoxypyrrolidin-1-yl)methyl]pyridine-2-carbonitrile
CID 103533479

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzonitrile (CID 102957806) is 3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzonitrile is COC1CCCN(Cc2cc(F)cc(C#N)c2)C1.
What is the InChIKey of 3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzonitrile?
The InChIKey is KRDVNUPCXGBONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-18-14-3-2-4-17(10-14)9-12-5-11(8-16)6-13(15)7-12/h5-7,14H,2-4,9-10H2,1H3.
What are the key properties of 3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzonitrile?
3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzonitrile has a molecular weight of 248.30 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 102957806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).