2-[1-(3,3-difluorobutyl)piperidin-4-yl]acetaldehyde

C11H19F2NO — CID 84684721

IUPAC2-[1-(3,3-difluorobutyl)piperidin-4-yl]acetaldehyde
SMILESCC(F)(F)CCN1CCC(CC=O)CC1
InChIInChI=1S/C11H19F2NO/c1-11(12,13)5-8-14-6-2-10(3-7-14)4-9-15/h9-10H,2-8H2,1H3
InChIKeyNVPMMKJZICRBAY-UHFFFAOYSA-N
MW219.27 g/mol
LogP2.33
Rot. Bonds5

About 2-[1-(3,3-difluorobutyl)piperidin-4-yl]acetaldehyde

2-[1-(3,3-difluorobutyl)piperidin-4-yl]acetaldehyde (PubChem CID 84684721) has the molecular formula C11H19F2NO and a molecular weight of 219.27 g/mol. Its IUPAC name is 2-[1-(3,3-difluorobutyl)piperidin-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-(3,3-difluorobutyl)piperidin-4-yl]acetaldehyde
PubChem CID84684721
Molecular FormulaC11H19F2NO
Molecular Weight219.27 g/mol
Exact Mass219.14
IUPAC Name2-[1-(3,3-difluorobutyl)piperidin-4-yl]acetaldehyde
SMILESCC(F)(F)CCN1CCC(CC=O)CC1
InChIInChI=1S/C11H19F2NO/c1-11(12,13)5-8-14-6-2-10(3-7-14)4-9-15/h9-10H,2-8H2,1H3
InChIKeyNVPMMKJZICRBAY-UHFFFAOYSA-N
XLogP2.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 52.33
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-Methylpiperidin-4-yl)acetaldehyde
CID 21666286
1-(2-Methylpropyl)piperidine-4-carbaldehyde
CID 62655908
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
(2S)-2-(1-tert-butylpiperidin-4-yl)-2-fluoroacetaldehyde
CID 126752432
4-(4,4-Difluoropiperidin-1-yl)-2-methylbutanal
CID 138474566
4-Fluoro-1-(2-methylpropyl)piperidine-4-carbaldehyde
CID 142584248
2-[(4,4-Difluoropiperidin-1-yl)methyl]butanal
CID 143181514

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3-difluorobutyl)piperidin-4-yl]acetaldehyde?
The IUPAC name of 2-[1-(3,3-difluorobutyl)piperidin-4-yl]acetaldehyde (CID 84684721) is 2-[1-(3,3-difluorobutyl)piperidin-4-yl]acetaldehyde.
What is the SMILES notation for 2-[1-(3,3-difluorobutyl)piperidin-4-yl]acetaldehyde?
The canonical SMILES for 2-[1-(3,3-difluorobutyl)piperidin-4-yl]acetaldehyde is CC(F)(F)CCN1CCC(CC=O)CC1.
What is the InChIKey of 2-[1-(3,3-difluorobutyl)piperidin-4-yl]acetaldehyde?
The InChIKey is NVPMMKJZICRBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO/c1-11(12,13)5-8-14-6-2-10(3-7-14)4-9-15/h9-10H,2-8H2,1H3.
What are the key properties of 2-[1-(3,3-difluorobutyl)piperidin-4-yl]acetaldehyde?
2-[1-(3,3-difluorobutyl)piperidin-4-yl]acetaldehyde has a molecular weight of 219.27 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3-difluorobutyl)piperidin-4-yl]acetaldehyde is sourced from PubChem (CID 84684721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).