4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzaldehyde

C12H12F3NO — CID 86810596

IUPAC4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzaldehyde
SMILESO=Cc1ccc(N2CCCC(F)(F)C2)c(F)c1
InChIInChI=1S/C12H12F3NO/c13-10-6-9(7-17)2-3-11(10)16-5-1-4-12(14,15)8-16/h2-3,6-7H,1,4-5,8H2
InChIKeyQOAXXDHFZQOWAL-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.87
Rot. Bonds2

About 4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzaldehyde

4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzaldehyde (PubChem CID 86810596) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is 4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzaldehyde.

Molecular Properties

Compound Name4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzaldehyde
PubChem CID86810596
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzaldehyde
SMILESO=Cc1ccc(N2CCCC(F)(F)C2)c(F)c1
InChIInChI=1S/C12H12F3NO/c13-10-6-9(7-17)2-3-11(10)16-5-1-4-12(14,15)8-16/h2-3,6-7H,1,4-5,8H2
InChIKeyQOAXXDHFZQOWAL-UHFFFAOYSA-N
XLogP2.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzaldehyde?
The IUPAC name of 4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzaldehyde (CID 86810596) is 4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzaldehyde.
What is the SMILES notation for 4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzaldehyde?
The canonical SMILES for 4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzaldehyde is O=Cc1ccc(N2CCCC(F)(F)C2)c(F)c1.
What is the InChIKey of 4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzaldehyde?
The InChIKey is QOAXXDHFZQOWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c13-10-6-9(7-17)2-3-11(10)16-5-1-4-12(14,15)8-16/h2-3,6-7H,1,4-5,8H2.
What are the key properties of 4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzaldehyde?
4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzaldehyde has a molecular weight of 243.23 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzaldehyde is sourced from PubChem (CID 86810596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).