2,2-difluoro-2-(1-methylpiperidin-3-yl)acetaldehyde

C8H13F2NO — CID 105436776

IUPAC2,2-difluoro-2-(1-methylpiperidin-3-yl)acetaldehyde
SMILESCN1CCCC(C(F)(F)C=O)C1
InChIInChI=1S/C8H13F2NO/c1-11-4-2-3-7(5-11)8(9,10)6-12/h6-7H,2-5H2,1H3
InChIKeySHORBIAYPPHHDS-UHFFFAOYSA-N
MW177.19 g/mol
LogP1.16
Rot. Bonds2

About 2,2-difluoro-2-(1-methylpiperidin-3-yl)acetaldehyde

2,2-difluoro-2-(1-methylpiperidin-3-yl)acetaldehyde (PubChem CID 105436776) has the molecular formula C8H13F2NO and a molecular weight of 177.19 g/mol. Its IUPAC name is 2,2-difluoro-2-(1-methylpiperidin-3-yl)acetaldehyde.

Molecular Properties

Compound Name2,2-difluoro-2-(1-methylpiperidin-3-yl)acetaldehyde
PubChem CID105436776
Molecular FormulaC8H13F2NO
Molecular Weight177.19 g/mol
Exact Mass177.10
IUPAC Name2,2-difluoro-2-(1-methylpiperidin-3-yl)acetaldehyde
SMILESCN1CCCC(C(F)(F)C=O)C1
InChIInChI=1S/C8H13F2NO/c1-11-4-2-3-7(5-11)8(9,10)6-12/h6-7H,2-5H2,1H3
InChIKeySHORBIAYPPHHDS-UHFFFAOYSA-N
XLogP1.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.19
LogP ≤ 51.16
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-(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
4-Fluoro-1-(2-methylpropyl)piperidine-4-carbaldehyde
CID 142584248
3-(2,2,2-Trifluoroethyl)-3-azabicyclo[3.1.1]heptane-6-carbaldehyde
CID 145094891
2-(1-Fluoropiperidin-3-yl)acetaldehyde
CID 145353916
3-(1-Fluoropiperidin-4-yl)propanal
CID 145353941
2-Methyl-4-[4-(trifluoromethyl)piperidin-1-yl]butanal
CID 146588104
(4S)-1-methyl-3-(trifluoromethyl)piperidine-4-carbaldehyde
CID 163219698

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(1-methylpiperidin-3-yl)acetaldehyde?
The IUPAC name of 2,2-difluoro-2-(1-methylpiperidin-3-yl)acetaldehyde (CID 105436776) is 2,2-difluoro-2-(1-methylpiperidin-3-yl)acetaldehyde.
What is the SMILES notation for 2,2-difluoro-2-(1-methylpiperidin-3-yl)acetaldehyde?
The canonical SMILES for 2,2-difluoro-2-(1-methylpiperidin-3-yl)acetaldehyde is CN1CCCC(C(F)(F)C=O)C1.
What is the InChIKey of 2,2-difluoro-2-(1-methylpiperidin-3-yl)acetaldehyde?
The InChIKey is SHORBIAYPPHHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO/c1-11-4-2-3-7(5-11)8(9,10)6-12/h6-7H,2-5H2,1H3.
What are the key properties of 2,2-difluoro-2-(1-methylpiperidin-3-yl)acetaldehyde?
2,2-difluoro-2-(1-methylpiperidin-3-yl)acetaldehyde has a molecular weight of 177.19 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(1-methylpiperidin-3-yl)acetaldehyde is sourced from PubChem (CID 105436776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).