(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone

C16H18F3NO3 — CID 46698313

IUPAC(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCC1Oc2ccccc2OC1C(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C16H18F3NO3/c1-10-14(23-13-7-3-2-6-12(13)22-10)15(21)20-8-4-5-11(9-20)16(17,18)19/h2-3,6-7,10-11,14H,4-5,8-9H2,1H3
InChIKeyQYNRDQLXKOQOHV-UHFFFAOYSA-N
MW329.32 g/mol
LogP3.02
Rot. Bonds1

About (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone

(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 46698313) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID46698313
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCC1Oc2ccccc2OC1C(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C16H18F3NO3/c1-10-14(23-13-7-3-2-6-12(13)22-10)15(21)20-8-4-5-11(9-20)16(17,18)19/h2-3,6-7,10-11,14H,4-5,8-9H2,1H3
InChIKeyQYNRDQLXKOQOHV-UHFFFAOYSA-N
XLogP3.02
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(methylamino)piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone;hydrochloride
CID 119489248
azepan-1-yl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 94061459
azepan-1-yl-[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 94061458
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(3-phenylazepan-1-yl)methanone
CID 90608525
[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 100840144
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122257363
[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95768326
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(3-methylpiperazin-1-yl)methanone
CID 119577529
[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 95734396
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 115775377
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 122260848
N-[1-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]acetamide
CID 94351144

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone (CID 46698313) is (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone is CC1Oc2ccccc2OC1C(=O)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is QYNRDQLXKOQOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-10-14(23-13-7-3-2-6-12(13)22-10)15(21)20-8-4-5-11(9-20)16(17,18)19/h2-3,6-7,10-11,14H,4-5,8-9H2,1H3.
What are the key properties of (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 329.32 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 46698313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).