4-(1,1-difluoroethyl)-1-methylpiperidine-4-carbaldehyde

C9H15F2NO — CID 84771835

IUPAC4-(1,1-difluoroethyl)-1-methylpiperidine-4-carbaldehyde
SMILESCN1CCC(C=O)(C(C)(F)F)CC1
InChIInChI=1S/C9H15F2NO/c1-8(10,11)9(7-13)3-5-12(2)6-4-9/h7H,3-6H2,1-2H3
InChIKeyXDJAGPHOYTVFNZ-UHFFFAOYSA-N
MW191.22 g/mol
LogP1.55
Rot. Bonds2

About 4-(1,1-difluoroethyl)-1-methylpiperidine-4-carbaldehyde

4-(1,1-difluoroethyl)-1-methylpiperidine-4-carbaldehyde (PubChem CID 84771835) has the molecular formula C9H15F2NO and a molecular weight of 191.22 g/mol. Its IUPAC name is 4-(1,1-difluoroethyl)-1-methylpiperidine-4-carbaldehyde.

Molecular Properties

Compound Name4-(1,1-difluoroethyl)-1-methylpiperidine-4-carbaldehyde
PubChem CID84771835
Molecular FormulaC9H15F2NO
Molecular Weight191.22 g/mol
Exact Mass191.11
IUPAC Name4-(1,1-difluoroethyl)-1-methylpiperidine-4-carbaldehyde
SMILESCN1CCC(C=O)(C(C)(F)F)CC1
InChIInChI=1S/C9H15F2NO/c1-8(10,11)9(7-13)3-5-12(2)6-4-9/h7H,3-6H2,1-2H3
InChIKeyXDJAGPHOYTVFNZ-UHFFFAOYSA-N
XLogP1.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.22
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(1,1-difluoroethyl)-1-methylpiperidine-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Ethylpiperidine-4-carbaldehyde
CID 20613249
1-(2,2-Dimethylpropyl)piperidine-4-carbaldehyde
CID 59337716
1-(2,2,2-Trifluoroethyl)piperidine-4-carbaldehyde
CID 62654280
1-(Difluoromethyl)piperidine-4-carbaldehyde
CID 62656642
1-(3,3,3-Trifluoropropyl)piperidine-4-carbaldehyde
CID 64566362
1-(2,2-Difluoropropyl)piperidine-4-carbaldehyde
CID 84663158
3-(4,4-Difluoropiperidin-1-yl)-2,2-dimethylpropanal
CID 89355852
4-Fluoro-1-methylpiperidine-4-carbaldehyde
CID 117889591
1-(Trifluoromethyl)piperidine-4-carbaldehyde
CID 118903174
1-Tert-butyl-4-fluoropiperidine-4-carbaldehyde
CID 122641096
4-(4,4-Difluoropiperidin-1-yl)-2-methylbutanal
CID 138474566
1-Fluoro-4-methylpiperidine-4-carbaldehyde
CID 141361502

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoroethyl)-1-methylpiperidine-4-carbaldehyde?
The IUPAC name of 4-(1,1-difluoroethyl)-1-methylpiperidine-4-carbaldehyde (CID 84771835) is 4-(1,1-difluoroethyl)-1-methylpiperidine-4-carbaldehyde.
What is the SMILES notation for 4-(1,1-difluoroethyl)-1-methylpiperidine-4-carbaldehyde?
The canonical SMILES for 4-(1,1-difluoroethyl)-1-methylpiperidine-4-carbaldehyde is CN1CCC(C=O)(C(C)(F)F)CC1.
What is the InChIKey of 4-(1,1-difluoroethyl)-1-methylpiperidine-4-carbaldehyde?
The InChIKey is XDJAGPHOYTVFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO/c1-8(10,11)9(7-13)3-5-12(2)6-4-9/h7H,3-6H2,1-2H3.
What are the key properties of 4-(1,1-difluoroethyl)-1-methylpiperidine-4-carbaldehyde?
4-(1,1-difluoroethyl)-1-methylpiperidine-4-carbaldehyde has a molecular weight of 191.22 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoroethyl)-1-methylpiperidine-4-carbaldehyde is sourced from PubChem (CID 84771835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).