3-fluoro-4-(4-formylpiperidin-1-yl)benzonitrile

C13H13FN2O — CID 62663101

IUPAC3-fluoro-4-(4-formylpiperidin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCC(C=O)CC2)c(F)c1
InChIInChI=1S/C13H13FN2O/c14-12-7-11(8-15)1-2-13(12)16-5-3-10(9-17)4-6-16/h1-2,7,9-10H,3-6H2
InChIKeyOZIGFIAODTWFBS-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.11
Rot. Bonds2

About 3-fluoro-4-(4-formylpiperidin-1-yl)benzonitrile

3-fluoro-4-(4-formylpiperidin-1-yl)benzonitrile (PubChem CID 62663101) has the molecular formula C13H13FN2O and a molecular weight of 232.26 g/mol. Its IUPAC name is 3-fluoro-4-(4-formylpiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(4-formylpiperidin-1-yl)benzonitrile
PubChem CID62663101
Molecular FormulaC13H13FN2O
Molecular Weight232.26 g/mol
Exact Mass232.10
IUPAC Name3-fluoro-4-(4-formylpiperidin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCC(C=O)CC2)c(F)c1
InChIInChI=1S/C13H13FN2O/c14-12-7-11(8-15)1-2-13(12)16-5-3-10(9-17)4-6-16/h1-2,7,9-10H,3-6H2
InChIKeyOZIGFIAODTWFBS-UHFFFAOYSA-N
XLogP2.11
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
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

3-fluoro-4-piperidin-1-ylbenzonitrile
CID 807896
3,5-difluoro-4-(4-formylpiperidin-1-yl)benzonitrile
CID 81285282
(3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 94917986
3-fluoro-4-(4-oxopiperidin-1-yl)benzonitrile
CID 43656981
3-fluoro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile
CID 114678508
4-[4-(1-cyclobutylpiperidin-4-yl)oxypiperidin-1-yl]-3-fluorobenzonitrile
CID 69354975
3-fluoro-4-[4-(2-oxooxolan-3-yl)piperazin-1-yl]benzonitrile
CID 56800741
3-fluoro-4-(3-hydroxypiperidin-1-yl)benzonitrile
CID 56828410
1-(4-cyano-2-fluorophenyl)piperidine-2-carboxylic acid
CID 43656955
4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-3-fluorobenzonitrile
CID 94817550
1-(2-fluoro-4-iodophenyl)pyrrolidine-3-carbaldehyde
CID 164851294
2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile
CID 62662736

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-formylpiperidin-1-yl)benzonitrile?
The IUPAC name of 3-fluoro-4-(4-formylpiperidin-1-yl)benzonitrile (CID 62663101) is 3-fluoro-4-(4-formylpiperidin-1-yl)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(4-formylpiperidin-1-yl)benzonitrile?
The canonical SMILES for 3-fluoro-4-(4-formylpiperidin-1-yl)benzonitrile is N#Cc1ccc(N2CCC(C=O)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(4-formylpiperidin-1-yl)benzonitrile?
The InChIKey is OZIGFIAODTWFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O/c14-12-7-11(8-15)1-2-13(12)16-5-3-10(9-17)4-6-16/h1-2,7,9-10H,3-6H2.
What are the key properties of 3-fluoro-4-(4-formylpiperidin-1-yl)benzonitrile?
3-fluoro-4-(4-formylpiperidin-1-yl)benzonitrile has a molecular weight of 232.26 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-formylpiperidin-1-yl)benzonitrile is sourced from PubChem (CID 62663101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).