4-fluoro-2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile

C14H17FN2O — CID 115873563

IUPAC4-fluoro-2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile
SMILESCC1(O)CCCN(Cc2cc(F)ccc2C#N)C1
InChIInChI=1S/C14H17FN2O/c1-14(18)5-2-6-17(10-14)9-12-7-13(15)4-3-11(12)8-16/h3-4,7,18H,2,5-6,9-10H2,1H3
InChIKeyAOUPOLURKVYGNX-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.04
Rot. Bonds2

About 4-fluoro-2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile

4-fluoro-2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile (PubChem CID 115873563) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 4-fluoro-2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile
PubChem CID115873563
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name4-fluoro-2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile
SMILESCC1(O)CCCN(Cc2cc(F)ccc2C#N)C1
InChIInChI=1S/C14H17FN2O/c1-14(18)5-2-6-17(10-14)9-12-7-13(15)4-3-11(12)8-16/h3-4,7,18H,2,5-6,9-10H2,1H3
InChIKeyAOUPOLURKVYGNX-UHFFFAOYSA-N
XLogP2.04
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzonitrile
CID 80702243
2-[(3,3-diethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile
CID 103760887
1-[(2-cyano-5-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile
CID 103994118
4-fluoro-2-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile
CID 102794953
4-fluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 64765966
4-fluoro-2-[[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 129484544
1-[(2-amino-5-fluorophenyl)methyl]-4-methylazepan-4-ol
CID 107403847
2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-4-fluorobenzonitrile
CID 81107909
2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 103760705
2-fluoro-5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 103758584
3-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile
CID 113343968
2-[(4-tert-butylazepan-1-yl)methyl]-4-fluorobenzonitrile
CID 107902863

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile (CID 115873563) is 4-fluoro-2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile is CC1(O)CCCN(Cc2cc(F)ccc2C#N)C1.
What is the InChIKey of 4-fluoro-2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile?
The InChIKey is AOUPOLURKVYGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-14(18)5-2-6-17(10-14)9-12-7-13(15)4-3-11(12)8-16/h3-4,7,18H,2,5-6,9-10H2,1H3.
What are the key properties of 4-fluoro-2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile?
4-fluoro-2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile has a molecular weight of 248.30 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 115873563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).