2-[2-(1,3-dioxolan-2-yl)-3-pyridinyl]-4-(trifluoromethyl)piperidine-1-carbaldehyde

C15H17F3N2O3 — CID 170947855

IUPAC2-[2-(1,3-dioxolan-2-yl)-3-pyridinyl]-4-(trifluoromethyl)piperidine-1-carbaldehyde
SMILESO=CN1CCC(C(F)(F)F)CC1c1cccnc1C1OCCO1
InChIInChI=1S/C15H17F3N2O3/c16-15(17,18)10-3-5-20(9-21)12(8-10)11-2-1-4-19-13(11)14-22-6-7-23-14/h1-2,4,9-10,12,14H,3,5-8H2
InChIKeyKXBXTGKYNCHCOM-UHFFFAOYSA-N
MW330.31 g/mol
LogP2.60
Rot. Bonds3

About 2-[2-(1,3-dioxolan-2-yl)-3-pyridinyl]-4-(trifluoromethyl)piperidine-1-carbaldehyde

2-[2-(1,3-dioxolan-2-yl)-3-pyridinyl]-4-(trifluoromethyl)piperidine-1-carbaldehyde (PubChem CID 170947855) has the molecular formula C15H17F3N2O3 and a molecular weight of 330.31 g/mol. Its IUPAC name is 2-[2-(1,3-dioxolan-2-yl)-3-pyridinyl]-4-(trifluoromethyl)piperidine-1-carbaldehyde.

Molecular Properties

Compound Name2-[2-(1,3-dioxolan-2-yl)-3-pyridinyl]-4-(trifluoromethyl)piperidine-1-carbaldehyde
PubChem CID170947855
Molecular FormulaC15H17F3N2O3
Molecular Weight330.31 g/mol
Exact Mass330.12
IUPAC Name2-[2-(1,3-dioxolan-2-yl)-3-pyridinyl]-4-(trifluoromethyl)piperidine-1-carbaldehyde
SMILESO=CN1CCC(C(F)(F)F)CC1c1cccnc1C1OCCO1
InChIInChI=1S/C15H17F3N2O3/c16-15(17,18)10-3-5-20(9-21)12(8-10)11-2-1-4-19-13(11)14-22-6-7-23-14/h1-2,4,9-10,12,14H,3,5-8H2
InChIKeyKXBXTGKYNCHCOM-UHFFFAOYSA-N
XLogP2.60
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxol-2-yl)-2-[4-(trifluoromethyl)piperidin-2-yl]pyridine
CID 176898762
2-(2-fluorophenyl)-4-phenylpiperidine-1-carbaldehyde
CID 140572402
3-[(2S,4R)-1-methyl-4-(trifluoromethyl)piperidin-2-yl]pyridine
CID 145285268
1-cyclopropyl-3-[2-(1,3-dioxolan-2-yl)-3-pyridinyl]propan-1-one
CID 146205231
3-methoxy-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine
CID 163345314
2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyridine
CID 131703770
tert-butyl N-[3-(1-formylpyrrolidin-2-yl)-2-pyridinyl]carbamate
CID 102540668
2-phenylazetidine-1-carbaldehyde
CID 172843566
2-[2-(butylamino)-3-pyridinyl]pyrrolidine-1-carbaldehyde
CID 102540252
(3-amino-2-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 104742473
(2R,4S)-2-[2-(methoxymethyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)piperidine
CID 170947858
1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 91328496

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxolan-2-yl)-3-pyridinyl]-4-(trifluoromethyl)piperidine-1-carbaldehyde?
The IUPAC name of 2-[2-(1,3-dioxolan-2-yl)-3-pyridinyl]-4-(trifluoromethyl)piperidine-1-carbaldehyde (CID 170947855) is 2-[2-(1,3-dioxolan-2-yl)-3-pyridinyl]-4-(trifluoromethyl)piperidine-1-carbaldehyde.
What is the SMILES notation for 2-[2-(1,3-dioxolan-2-yl)-3-pyridinyl]-4-(trifluoromethyl)piperidine-1-carbaldehyde?
The canonical SMILES for 2-[2-(1,3-dioxolan-2-yl)-3-pyridinyl]-4-(trifluoromethyl)piperidine-1-carbaldehyde is O=CN1CCC(C(F)(F)F)CC1c1cccnc1C1OCCO1.
What is the InChIKey of 2-[2-(1,3-dioxolan-2-yl)-3-pyridinyl]-4-(trifluoromethyl)piperidine-1-carbaldehyde?
The InChIKey is KXBXTGKYNCHCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O3/c16-15(17,18)10-3-5-20(9-21)12(8-10)11-2-1-4-19-13(11)14-22-6-7-23-14/h1-2,4,9-10,12,14H,3,5-8H2.
What are the key properties of 2-[2-(1,3-dioxolan-2-yl)-3-pyridinyl]-4-(trifluoromethyl)piperidine-1-carbaldehyde?
2-[2-(1,3-dioxolan-2-yl)-3-pyridinyl]-4-(trifluoromethyl)piperidine-1-carbaldehyde has a molecular weight of 330.31 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxolan-2-yl)-3-pyridinyl]-4-(trifluoromethyl)piperidine-1-carbaldehyde is sourced from PubChem (CID 170947855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).