2,2-difluoro-3-(1-methylpiperidin-4-yl)propanal

C9H15F2NO — CID 105444838

IUPAC2,2-difluoro-3-(1-methylpiperidin-4-yl)propanal
SMILESCN1CCC(CC(F)(F)C=O)CC1
InChIInChI=1S/C9H15F2NO/c1-12-4-2-8(3-5-12)6-9(10,11)7-13/h7-8H,2-6H2,1H3
InChIKeyPUFJCLYVFUYKKZ-UHFFFAOYSA-N
MW191.22 g/mol
LogP1.55
Rot. Bonds3

About 2,2-difluoro-3-(1-methylpiperidin-4-yl)propanal

2,2-difluoro-3-(1-methylpiperidin-4-yl)propanal (PubChem CID 105444838) has the molecular formula C9H15F2NO and a molecular weight of 191.22 g/mol. Its IUPAC name is 2,2-difluoro-3-(1-methylpiperidin-4-yl)propanal.

Molecular Properties

Compound Name2,2-difluoro-3-(1-methylpiperidin-4-yl)propanal
PubChem CID105444838
Molecular FormulaC9H15F2NO
Molecular Weight191.22 g/mol
Exact Mass191.11
IUPAC Name2,2-difluoro-3-(1-methylpiperidin-4-yl)propanal
SMILESCN1CCC(CC(F)(F)C=O)CC1
InChIInChI=1S/C9H15F2NO/c1-12-4-2-8(3-5-12)6-9(10,11)7-13/h7-8H,2-6H2,1H3
InChIKeyPUFJCLYVFUYKKZ-UHFFFAOYSA-N
XLogP1.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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'}

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Related Compounds

1-(Difluoromethyl)piperidine-3-carbaldehyde
CID 62654021
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
1-(Trifluoromethyl)piperidine-4-carbaldehyde
CID 118903174
4-(4,4-Difluoropiperidin-1-yl)-2-methylbutanal
CID 138474566
2-[(4,4-Difluoropiperidin-1-yl)methyl]butanal
CID 143181514
1,4-Dimethylpiperidine;2,2,2-trifluoroacetaldehyde
CID 143211697
3-(2,2,2-Trifluoroethyl)-3-azabicyclo[3.1.1]heptane-6-carbaldehyde
CID 145094891
3-(1-Fluoropiperidin-4-yl)propanal
CID 145353941
2-Methyl-4-[4-(trifluoromethyl)piperidin-1-yl]butanal
CID 146588104

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(1-methylpiperidin-4-yl)propanal?
The IUPAC name of 2,2-difluoro-3-(1-methylpiperidin-4-yl)propanal (CID 105444838) is 2,2-difluoro-3-(1-methylpiperidin-4-yl)propanal.
What is the SMILES notation for 2,2-difluoro-3-(1-methylpiperidin-4-yl)propanal?
The canonical SMILES for 2,2-difluoro-3-(1-methylpiperidin-4-yl)propanal is CN1CCC(CC(F)(F)C=O)CC1.
What is the InChIKey of 2,2-difluoro-3-(1-methylpiperidin-4-yl)propanal?
The InChIKey is PUFJCLYVFUYKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO/c1-12-4-2-8(3-5-12)6-9(10,11)7-13/h7-8H,2-6H2,1H3.
What are the key properties of 2,2-difluoro-3-(1-methylpiperidin-4-yl)propanal?
2,2-difluoro-3-(1-methylpiperidin-4-yl)propanal has a molecular weight of 191.22 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(1-methylpiperidin-4-yl)propanal is sourced from PubChem (CID 105444838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).