2,2-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3-dioxan-5-amine

C13H23F3N2O2 — CID 106658573

IUPAC2,2-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3-dioxan-5-amine
SMILESCC1(C)OCC(NCC2CCN(CC(F)(F)F)C2)CO1
InChIInChI=1S/C13H23F3N2O2/c1-12(2)19-7-11(8-20-12)17-5-10-3-4-18(6-10)9-13(14,15)16/h10-11,17H,3-9H2,1-2H3
InChIKeyDHQWDCCEEQLTIZ-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.61
Rot. Bonds4

About 2,2-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3-dioxan-5-amine

2,2-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3-dioxan-5-amine (PubChem CID 106658573) has the molecular formula C13H23F3N2O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2,2-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3-dioxan-5-amine.

Molecular Properties

Compound Name2,2-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3-dioxan-5-amine
PubChem CID106658573
Molecular FormulaC13H23F3N2O2
Molecular Weight296.33 g/mol
Exact Mass296.17
IUPAC Name2,2-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3-dioxan-5-amine
SMILESCC1(C)OCC(NCC2CCN(CC(F)(F)F)C2)CO1
InChIInChI=1S/C13H23F3N2O2/c1-12(2)19-7-11(8-20-12)17-5-10-3-4-18(6-10)9-13(14,15)16/h10-11,17H,3-9H2,1-2H3
InChIKeyDHQWDCCEEQLTIZ-UHFFFAOYSA-N
XLogP1.61
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3-dioxan-5-amine?
The IUPAC name of 2,2-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3-dioxan-5-amine (CID 106658573) is 2,2-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3-dioxan-5-amine.
What is the SMILES notation for 2,2-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3-dioxan-5-amine?
The canonical SMILES for 2,2-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3-dioxan-5-amine is CC1(C)OCC(NCC2CCN(CC(F)(F)F)C2)CO1.
What is the InChIKey of 2,2-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3-dioxan-5-amine?
The InChIKey is DHQWDCCEEQLTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O2/c1-12(2)19-7-11(8-20-12)17-5-10-3-4-18(6-10)9-13(14,15)16/h10-11,17H,3-9H2,1-2H3.
What are the key properties of 2,2-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3-dioxan-5-amine?
2,2-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3-dioxan-5-amine has a molecular weight of 296.33 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3-dioxan-5-amine is sourced from PubChem (CID 106658573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).