3,5-difluoro-4-(4-formylpiperidin-1-yl)benzonitrile

C13H12F2N2O — CID 81285282

IUPAC3,5-difluoro-4-(4-formylpiperidin-1-yl)benzonitrile
SMILESN#Cc1cc(F)c(N2CCC(C=O)CC2)c(F)c1
InChIInChI=1S/C13H12F2N2O/c14-11-5-10(7-16)6-12(15)13(11)17-3-1-9(8-18)2-4-17/h5-6,8-9H,1-4H2
InChIKeyPTUYUFPDEOLRCY-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.25
Rot. Bonds2

About 3,5-difluoro-4-(4-formylpiperidin-1-yl)benzonitrile

3,5-difluoro-4-(4-formylpiperidin-1-yl)benzonitrile (PubChem CID 81285282) has the molecular formula C13H12F2N2O and a molecular weight of 250.25 g/mol. Its IUPAC name is 3,5-difluoro-4-(4-formylpiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-(4-formylpiperidin-1-yl)benzonitrile
PubChem CID81285282
Molecular FormulaC13H12F2N2O
Molecular Weight250.25 g/mol
Exact Mass250.09
IUPAC Name3,5-difluoro-4-(4-formylpiperidin-1-yl)benzonitrile
SMILESN#Cc1cc(F)c(N2CCC(C=O)CC2)c(F)c1
InChIInChI=1S/C13H12F2N2O/c14-11-5-10(7-16)6-12(15)13(11)17-3-1-9(8-18)2-4-17/h5-6,8-9H,1-4H2
InChIKeyPTUYUFPDEOLRCY-UHFFFAOYSA-N
XLogP2.25
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(4-formylpiperidin-1-yl)benzonitrile?
The IUPAC name of 3,5-difluoro-4-(4-formylpiperidin-1-yl)benzonitrile (CID 81285282) is 3,5-difluoro-4-(4-formylpiperidin-1-yl)benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-(4-formylpiperidin-1-yl)benzonitrile?
The canonical SMILES for 3,5-difluoro-4-(4-formylpiperidin-1-yl)benzonitrile is N#Cc1cc(F)c(N2CCC(C=O)CC2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(4-formylpiperidin-1-yl)benzonitrile?
The InChIKey is PTUYUFPDEOLRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O/c14-11-5-10(7-16)6-12(15)13(11)17-3-1-9(8-18)2-4-17/h5-6,8-9H,1-4H2.
What are the key properties of 3,5-difluoro-4-(4-formylpiperidin-1-yl)benzonitrile?
3,5-difluoro-4-(4-formylpiperidin-1-yl)benzonitrile has a molecular weight of 250.25 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(4-formylpiperidin-1-yl)benzonitrile is sourced from PubChem (CID 81285282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).