2-[(4,4-difluoropiperidin-1-yl)methyl]butanal

C10H17F2NO — CID 143181514

IUPAC2-[(4,4-difluoropiperidin-1-yl)methyl]butanal
SMILESCCC(C=O)CN1CCC(F)(F)CC1
InChIInChI=1S/C10H17F2NO/c1-2-9(8-14)7-13-5-3-10(11,12)4-6-13/h8-9H,2-7H2,1H3
InChIKeyHURBJUFLDMNCDQ-UHFFFAOYSA-N
MW205.25 g/mol
LogP1.94
Rot. Bonds4

About 2-[(4,4-difluoropiperidin-1-yl)methyl]butanal

2-[(4,4-difluoropiperidin-1-yl)methyl]butanal (PubChem CID 143181514) has the molecular formula C10H17F2NO and a molecular weight of 205.25 g/mol. Its IUPAC name is 2-[(4,4-difluoropiperidin-1-yl)methyl]butanal.

Molecular Properties

Compound Name2-[(4,4-difluoropiperidin-1-yl)methyl]butanal
PubChem CID143181514
Molecular FormulaC10H17F2NO
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Name2-[(4,4-difluoropiperidin-1-yl)methyl]butanal
SMILESCCC(C=O)CN1CCC(F)(F)CC1
InChIInChI=1S/C10H17F2NO/c1-2-9(8-14)7-13-5-3-10(11,12)4-6-13/h8-9H,2-7H2,1H3
InChIKeyHURBJUFLDMNCDQ-UHFFFAOYSA-N
XLogP1.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 51.94
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-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
3-(4,4-Difluoropiperidin-1-yl)-2,2-dimethylpropanal
CID 89355852
1-(Trifluoromethyl)piperidine-4-carbaldehyde
CID 118903174
3-(2,2-Difluoropiperidin-1-yl)propanal
CID 129204965
4-(4,4-Difluoropiperidin-1-yl)-2-methylbutanal
CID 138474566
3-(4,4-Difluoropiperidin-1-yl)propanal
CID 140791088
4-Fluoro-1-(2-methylpropyl)piperidine-4-carbaldehyde
CID 142584248

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-difluoropiperidin-1-yl)methyl]butanal?
The IUPAC name of 2-[(4,4-difluoropiperidin-1-yl)methyl]butanal (CID 143181514) is 2-[(4,4-difluoropiperidin-1-yl)methyl]butanal.
What is the SMILES notation for 2-[(4,4-difluoropiperidin-1-yl)methyl]butanal?
The canonical SMILES for 2-[(4,4-difluoropiperidin-1-yl)methyl]butanal is CCC(C=O)CN1CCC(F)(F)CC1.
What is the InChIKey of 2-[(4,4-difluoropiperidin-1-yl)methyl]butanal?
The InChIKey is HURBJUFLDMNCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO/c1-2-9(8-14)7-13-5-3-10(11,12)4-6-13/h8-9H,2-7H2,1H3.
What are the key properties of 2-[(4,4-difluoropiperidin-1-yl)methyl]butanal?
2-[(4,4-difluoropiperidin-1-yl)methyl]butanal has a molecular weight of 205.25 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-difluoropiperidin-1-yl)methyl]butanal is sourced from PubChem (CID 143181514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).