1-[3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidin-1-yl]-2,2,2-trifluoroethanone

C11H16F5NO4 — CID 86648631

IUPAC1-[3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCOC1(OC)CCN(C(=O)C(F)(F)F)CC1OCC(F)F
InChIInChI=1S/C11H16F5NO4/c1-19-10(20-2)3-4-17(9(18)11(14,15)16)5-7(10)21-6-8(12)13/h7-8H,3-6H2,1-2H3
InChIKeyVYZVHNHTQPJZFZ-UHFFFAOYSA-N
MW321.24 g/mol
LogP1.42
Rot. Bonds5

About 1-[3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidin-1-yl]-2,2,2-trifluoroethanone

1-[3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 86648631) has the molecular formula C11H16F5NO4 and a molecular weight of 321.24 g/mol. Its IUPAC name is 1-[3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID86648631
Molecular FormulaC11H16F5NO4
Molecular Weight321.24 g/mol
Exact Mass321.10
IUPAC Name1-[3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCOC1(OC)CCN(C(=O)C(F)(F)F)CC1OCC(F)F
InChIInChI=1S/C11H16F5NO4/c1-19-10(20-2)3-4-17(9(18)11(14,15)16)5-7(10)21-6-8(12)13/h7-8H,3-6H2,1-2H3
InChIKeyVYZVHNHTQPJZFZ-UHFFFAOYSA-N
XLogP1.42
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4R)-2,3-diacetyloxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] acetate
CID 178270872
Tert-butyl 3-(3-fluoropropoxy)-4,4-dimethoxypiperidine-1-carboxylate
CID 68406106
3-(3-Fluoropropoxy)-4,4-dimethoxypiperidine-1-carboxylic acid
CID 68406363
tert-Butyl 3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidine-1-carboxylate
CID 86648630
tert-Butyl 3-(2-fluoroethoxy)-4,4-dimethoxypiperidine-1-carboxylate
CID 86648640
3-(2,2-Difluoroethoxy)-4,4-dimethoxypiperidine-1-carboxylic acid
CID 87440729
3-(2-Fluoroethoxy)-4,4-dimethoxypiperidine-1-carboxylic acid
CID 87441179
1-[3-(2,2,2-Trifluoroethoxy)piperidin-1-yl]ethanone
CID 126758356
1-[3-(2,2-Difluoroethoxy)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 141335242
4-(2,2-Difluoroethoxy)-3-(2,2,2-trifluoroethoxy)piperidine-1-carboxylic acid
CID 175542887
4-(2,2-Difluoroethoxy)-3-(1,2,2-trifluoroethoxy)piperidine-1-carboxylic acid
CID 175542890
2,2,2-Trifluoro-1-(3-propoxypiperidin-1-yl)ethanone
CID 62728793

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidin-1-yl]-2,2,2-trifluoroethanone (CID 86648631) is 1-[3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidin-1-yl]-2,2,2-trifluoroethanone is COC1(OC)CCN(C(=O)C(F)(F)F)CC1OCC(F)F.
What is the InChIKey of 1-[3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is VYZVHNHTQPJZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F5NO4/c1-19-10(20-2)3-4-17(9(18)11(14,15)16)5-7(10)21-6-8(12)13/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-[3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidin-1-yl]-2,2,2-trifluoroethanone?
1-[3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 321.24 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 86648631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).