4-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperazine-1-carbaldehyde

C15H27F2N3O — CID 176558507

IUPAC4-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperazine-1-carbaldehyde
SMILESCC(C)CN1CCC(CN2CCN(C=O)CC2)C(F)(F)C1
InChIInChI=1S/C15H27F2N3O/c1-13(2)9-20-4-3-14(15(16,17)11-20)10-18-5-7-19(12-21)8-6-18/h12-14H,3-11H2,1-2H3
InChIKeyOTAQDXJRNLRWKT-UHFFFAOYSA-N
MW303.40 g/mol
LogP1.37
Rot. Bonds5

About 4-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperazine-1-carbaldehyde

4-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperazine-1-carbaldehyde (PubChem CID 176558507) has the molecular formula C15H27F2N3O and a molecular weight of 303.40 g/mol. Its IUPAC name is 4-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperazine-1-carbaldehyde
PubChem CID176558507
Molecular FormulaC15H27F2N3O
Molecular Weight303.40 g/mol
Exact Mass303.21
IUPAC Name4-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperazine-1-carbaldehyde
SMILESCC(C)CN1CCC(CN2CCN(C=O)CC2)C(F)(F)C1
InChIInChI=1S/C15H27F2N3O/c1-13(2)9-20-4-3-14(15(16,17)11-20)10-18-5-7-19(12-21)8-6-18/h12-14H,3-11H2,1-2H3
InChIKeyOTAQDXJRNLRWKT-UHFFFAOYSA-N
XLogP1.37
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Ethyl-3,3-difluoropiperidine-1-carbaldehyde
CID 88913127
Ethane;4-(trifluoromethyl)piperidine-1-carbaldehyde
CID 143573675
3,3-Difluoro-4-methylpiperidine-1-carbaldehyde;ethane
CID 144220541
3,3-Difluoropiperidine-1-carbaldehyde;1-methyl-4-propan-2-ylpiperazine
CID 145233597
4,4-Difluoropiperidine-1-carbaldehyde;1-methyl-4-propan-2-ylpiperazine
CID 145233611
1-(cyclopropylmethyl)-11,11-difluoro-4-methyl-1,4,9-triazaspiro[5.5]undecane-9-carbaldehyde;N,N-dimethylmethanamine;ethane
CID 168983752
4-[[4-(Trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carbaldehyde
CID 175527946
4-(2-Ethyl-2-fluorobutyl)piperazine-1-carbaldehyde
CID 175528161
4-[[3,3-Difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperazine-1-carbaldehyde;2-methylpropane
CID 176558506
4-[1-(2-Fluoro-2-methylpropyl)piperidin-4-yl]piperidine-1-carbaldehyde
CID 177254207
Ethane;4-methylpiperidine-1-carbaldehyde;1,1,1-trifluoroethane
CID 178037521
(4-Methylpiperazin-1-yl)-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
CID 87002019

Frequently Asked Questions

What is the IUPAC name of 4-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperazine-1-carbaldehyde (CID 176558507) is 4-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperazine-1-carbaldehyde is CC(C)CN1CCC(CN2CCN(C=O)CC2)C(F)(F)C1.
What is the InChIKey of 4-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperazine-1-carbaldehyde?
The InChIKey is OTAQDXJRNLRWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F2N3O/c1-13(2)9-20-4-3-14(15(16,17)11-20)10-18-5-7-19(12-21)8-6-18/h12-14H,3-11H2,1-2H3.
What are the key properties of 4-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperazine-1-carbaldehyde?
4-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperazine-1-carbaldehyde has a molecular weight of 303.40 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 176558507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).