[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-(2,2,5-trimethyl-1,3-dioxan-5-yl)methanone

C14H19F6NO3 — CID 75396486

IUPAC[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-(2,2,5-trimethyl-1,3-dioxan-5-yl)methanone
SMILESCC1(C)OCC(C)(C(=O)N2CCC(C(F)(F)F)(C(F)(F)F)C2)CO1
InChIInChI=1S/C14H19F6NO3/c1-10(2)23-7-11(3,8-24-10)9(22)21-5-4-12(6-21,13(15,16)17)14(18,19)20/h4-8H2,1-3H3
InChIKeyGWVWCRGQHDVPDW-UHFFFAOYSA-N
MW363.30 g/mol
LogP3.12
Rot. Bonds1

About [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-(2,2,5-trimethyl-1,3-dioxan-5-yl)methanone

[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-(2,2,5-trimethyl-1,3-dioxan-5-yl)methanone (PubChem CID 75396486) has the molecular formula C14H19F6NO3 and a molecular weight of 363.30 g/mol. Its IUPAC name is [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-(2,2,5-trimethyl-1,3-dioxan-5-yl)methanone.

Molecular Properties

Compound Name[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-(2,2,5-trimethyl-1,3-dioxan-5-yl)methanone
PubChem CID75396486
Molecular FormulaC14H19F6NO3
Molecular Weight363.30 g/mol
Exact Mass363.13
IUPAC Name[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-(2,2,5-trimethyl-1,3-dioxan-5-yl)methanone
SMILESCC1(C)OCC(C)(C(=O)N2CCC(C(F)(F)F)(C(F)(F)F)C2)CO1
InChIInChI=1S/C14H19F6NO3/c1-10(2)23-7-11(3,8-24-10)9(22)21-5-4-12(6-21,13(15,16)17)14(18,19)20/h4-8H2,1-3H3
InChIKeyGWVWCRGQHDVPDW-UHFFFAOYSA-N
XLogP3.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one;hydrochloride
CID 119329695
[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-(3-methylpyrrolidin-3-yl)methanone;hydrochloride
CID 119800778
2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-methylpentan-1-one;hydrochloride
CID 119794424
(2R)-2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
CID 124595801
(3,3-difluoroazetidin-1-yl)-(3-methyloxetan-3-yl)methanone
CID 126999557
(E)-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 56791910
2-amino-1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120794119
[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[(2R)-1-ethylpiperidin-2-yl]methanone
CID 95629460
[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-morpholin-3-ylmethanone;hydrochloride
CID 119794386
1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 118219117
[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone
CID 95770969
N-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide
CID 100910006

Frequently Asked Questions

What is the IUPAC name of [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-(2,2,5-trimethyl-1,3-dioxan-5-yl)methanone?
The IUPAC name of [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-(2,2,5-trimethyl-1,3-dioxan-5-yl)methanone (CID 75396486) is [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-(2,2,5-trimethyl-1,3-dioxan-5-yl)methanone.
What is the SMILES notation for [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-(2,2,5-trimethyl-1,3-dioxan-5-yl)methanone?
The canonical SMILES for [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-(2,2,5-trimethyl-1,3-dioxan-5-yl)methanone is CC1(C)OCC(C)(C(=O)N2CCC(C(F)(F)F)(C(F)(F)F)C2)CO1.
What is the InChIKey of [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-(2,2,5-trimethyl-1,3-dioxan-5-yl)methanone?
The InChIKey is GWVWCRGQHDVPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F6NO3/c1-10(2)23-7-11(3,8-24-10)9(22)21-5-4-12(6-21,13(15,16)17)14(18,19)20/h4-8H2,1-3H3.
What are the key properties of [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-(2,2,5-trimethyl-1,3-dioxan-5-yl)methanone?
[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-(2,2,5-trimethyl-1,3-dioxan-5-yl)methanone has a molecular weight of 363.30 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-(2,2,5-trimethyl-1,3-dioxan-5-yl)methanone is sourced from PubChem (CID 75396486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).