4-(4,4-difluoropiperidin-1-yl)-2-(trifluoromethyl)benzaldehyde

C13H12F5NO — CID 162393585

IUPAC4-(4,4-difluoropiperidin-1-yl)-2-(trifluoromethyl)benzaldehyde
SMILESO=Cc1ccc(N2CCC(F)(F)CC2)cc1C(F)(F)F
InChIInChI=1S/C13H12F5NO/c14-12(15)3-5-19(6-4-12)10-2-1-9(8-20)11(7-10)13(16,17)18/h1-2,7-8H,3-6H2
InChIKeyKRARDDXFEIMOSK-UHFFFAOYSA-N
MW293.23 g/mol
LogP3.75
Rot. Bonds2

About 4-(4,4-difluoropiperidin-1-yl)-2-(trifluoromethyl)benzaldehyde

4-(4,4-difluoropiperidin-1-yl)-2-(trifluoromethyl)benzaldehyde (PubChem CID 162393585) has the molecular formula C13H12F5NO and a molecular weight of 293.23 g/mol. Its IUPAC name is 4-(4,4-difluoropiperidin-1-yl)-2-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-(4,4-difluoropiperidin-1-yl)-2-(trifluoromethyl)benzaldehyde
PubChem CID162393585
Molecular FormulaC13H12F5NO
Molecular Weight293.23 g/mol
Exact Mass293.08
IUPAC Name4-(4,4-difluoropiperidin-1-yl)-2-(trifluoromethyl)benzaldehyde
SMILESO=Cc1ccc(N2CCC(F)(F)CC2)cc1C(F)(F)F
InChIInChI=1S/C13H12F5NO/c14-12(15)3-5-19(6-4-12)10-2-1-9(8-20)11(7-10)13(16,17)18/h1-2,7-8H,3-6H2
InChIKeyKRARDDXFEIMOSK-UHFFFAOYSA-N
XLogP3.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.23
LogP ≤ 53.75
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-(4,4-difluoropiperidin-1-yl)-2-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-(4,4-difluoropiperidin-1-yl)-2-(trifluoromethyl)benzaldehyde (CID 162393585) is 4-(4,4-difluoropiperidin-1-yl)-2-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-(4,4-difluoropiperidin-1-yl)-2-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-(4,4-difluoropiperidin-1-yl)-2-(trifluoromethyl)benzaldehyde is O=Cc1ccc(N2CCC(F)(F)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-(4,4-difluoropiperidin-1-yl)-2-(trifluoromethyl)benzaldehyde?
The InChIKey is KRARDDXFEIMOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F5NO/c14-12(15)3-5-19(6-4-12)10-2-1-9(8-20)11(7-10)13(16,17)18/h1-2,7-8H,3-6H2.
What are the key properties of 4-(4,4-difluoropiperidin-1-yl)-2-(trifluoromethyl)benzaldehyde?
4-(4,4-difluoropiperidin-1-yl)-2-(trifluoromethyl)benzaldehyde has a molecular weight of 293.23 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluoropiperidin-1-yl)-2-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 162393585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).