5-fluoro-2-[(4-formylpiperidin-1-yl)methyl]benzonitrile

C14H15FN2O — CID 55170778

IUPAC5-fluoro-2-[(4-formylpiperidin-1-yl)methyl]benzonitrile
SMILESN#Cc1cc(F)ccc1CN1CCC(C=O)CC1
InChIInChI=1S/C14H15FN2O/c15-14-2-1-12(13(7-14)8-16)9-17-5-3-11(10-18)4-6-17/h1-2,7,10-11H,3-6,9H2
InChIKeyKWPOHMFCVVJSMY-UHFFFAOYSA-N
MW246.28 g/mol
LogP2.11
Rot. Bonds3

About 5-fluoro-2-[(4-formylpiperidin-1-yl)methyl]benzonitrile

5-fluoro-2-[(4-formylpiperidin-1-yl)methyl]benzonitrile (PubChem CID 55170778) has the molecular formula C14H15FN2O and a molecular weight of 246.28 g/mol. Its IUPAC name is 5-fluoro-2-[(4-formylpiperidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[(4-formylpiperidin-1-yl)methyl]benzonitrile
PubChem CID55170778
Molecular FormulaC14H15FN2O
Molecular Weight246.28 g/mol
Exact Mass246.12
IUPAC Name5-fluoro-2-[(4-formylpiperidin-1-yl)methyl]benzonitrile
SMILESN#Cc1cc(F)ccc1CN1CCC(C=O)CC1
InChIInChI=1S/C14H15FN2O/c15-14-2-1-12(13(7-14)8-16)9-17-5-3-11(10-18)4-6-17/h1-2,7,10-11H,3-6,9H2
InChIKeyKWPOHMFCVVJSMY-UHFFFAOYSA-N
XLogP2.11
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 63289430
2-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-fluorobenzonitrile
CID 79868700
5-fluoro-2-[[(3R)-3-pyridin-4-yloxypyrrolidin-1-yl]methyl]benzonitrile
CID 97236443
2-[1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 63289181
1-[(2-cyano-4-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63289555
2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 103760705
2-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluorobenzonitrile
CID 113284504
2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-5-fluorobenzonitrile
CID 81108061
5-fluoro-2-[[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzonitrile
CID 97076768
2-[1-[(2-cyano-5-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 64763359
4-fluoro-2-[[4-(propylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 107909140
2-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]-4-fluorobenzonitrile
CID 135144481

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(4-formylpiperidin-1-yl)methyl]benzonitrile?
The IUPAC name of 5-fluoro-2-[(4-formylpiperidin-1-yl)methyl]benzonitrile (CID 55170778) is 5-fluoro-2-[(4-formylpiperidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[(4-formylpiperidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[(4-formylpiperidin-1-yl)methyl]benzonitrile is N#Cc1cc(F)ccc1CN1CCC(C=O)CC1.
What is the InChIKey of 5-fluoro-2-[(4-formylpiperidin-1-yl)methyl]benzonitrile?
The InChIKey is KWPOHMFCVVJSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O/c15-14-2-1-12(13(7-14)8-16)9-17-5-3-11(10-18)4-6-17/h1-2,7,10-11H,3-6,9H2.
What are the key properties of 5-fluoro-2-[(4-formylpiperidin-1-yl)methyl]benzonitrile?
5-fluoro-2-[(4-formylpiperidin-1-yl)methyl]benzonitrile has a molecular weight of 246.28 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(4-formylpiperidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 55170778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).