4-fluoro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile

C14H17FN2O — CID 43403794

IUPAC4-fluoro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(F)c(CN2CCCC(CO)C2)c1
InChIInChI=1S/C14H17FN2O/c15-14-4-3-11(7-16)6-13(14)9-17-5-1-2-12(8-17)10-18/h3-4,6,12,18H,1-2,5,8-10H2
InChIKeyRBXCYAHEPRLGJZ-UHFFFAOYSA-N
MW248.30 g/mol
LogP1.90
Rot. Bonds3

About 4-fluoro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile

4-fluoro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile (PubChem CID 43403794) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 4-fluoro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
PubChem CID43403794
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name4-fluoro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(F)c(CN2CCCC(CO)C2)c1
InChIInChI=1S/C14H17FN2O/c15-14-4-3-11(7-16)6-13(14)9-17-5-1-2-12(8-17)10-18/h3-4,6,12,18H,1-2,5,8-10H2
InChIKeyRBXCYAHEPRLGJZ-UHFFFAOYSA-N
XLogP1.90
TPSA47.26 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 ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile
CID 62355947
4-fluoro-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]benzonitrile
CID 36800430
3-[(3-aminopiperidin-1-yl)methyl]-4-fluorobenzonitrile
CID 61297606
4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 61205906
4-fluoro-3-[[3-(phenoxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86972233
4-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86311190
[1-[[5-(aminomethyl)-2-fluorophenyl]methyl]piperidin-3-yl]methanol
CID 43590160
(3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 95968709
3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile
CID 79411069
4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 61224808
2-[1-[(5-cyano-2-fluorophenyl)methyl]azetidin-3-yl]acetic acid
CID 64615910
2-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86311278

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile (CID 43403794) is 4-fluoro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile is N#Cc1ccc(F)c(CN2CCCC(CO)C2)c1.
What is the InChIKey of 4-fluoro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is RBXCYAHEPRLGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c15-14-4-3-11(7-16)6-13(14)9-17-5-1-2-12(8-17)10-18/h3-4,6,12,18H,1-2,5,8-10H2.
What are the key properties of 4-fluoro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile?
4-fluoro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 248.30 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 43403794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).