1-(4-methyl-1,3-dioxetan-2-yl)-N-[[2-(4-methyl-1,3-dioxetan-2-yl)-5-(trifluoromethyl)phenyl]methyl]methanamine

C15H18F3NO4 — CID 71069513

IUPAC1-(4-methyl-1,3-dioxetan-2-yl)-N-[[2-(4-methyl-1,3-dioxetan-2-yl)-5-(trifluoromethyl)phenyl]methyl]methanamine
SMILESCC1OC(CNCc2cc(C(F)(F)F)ccc2C2OC(C)O2)O1
InChIInChI=1S/C15H18F3NO4/c1-8-20-13(21-8)7-19-6-10-5-11(15(16,17)18)3-4-12(10)14-22-9(2)23-14/h3-5,8-9,13-14,19H,6-7H2,1-2H3
InChIKeyGZWSUWXLAXBCHC-UHFFFAOYSA-N
MW333.31 g/mol
LogP2.91
Rot. Bonds5

About 1-(4-methyl-1,3-dioxetan-2-yl)-N-[[2-(4-methyl-1,3-dioxetan-2-yl)-5-(trifluoromethyl)phenyl]methyl]methanamine

1-(4-methyl-1,3-dioxetan-2-yl)-N-[[2-(4-methyl-1,3-dioxetan-2-yl)-5-(trifluoromethyl)phenyl]methyl]methanamine (PubChem CID 71069513) has the molecular formula C15H18F3NO4 and a molecular weight of 333.31 g/mol. Its IUPAC name is 1-(4-methyl-1,3-dioxetan-2-yl)-N-[[2-(4-methyl-1,3-dioxetan-2-yl)-5-(trifluoromethyl)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-(4-methyl-1,3-dioxetan-2-yl)-N-[[2-(4-methyl-1,3-dioxetan-2-yl)-5-(trifluoromethyl)phenyl]methyl]methanamine
PubChem CID71069513
Molecular FormulaC15H18F3NO4
Molecular Weight333.31 g/mol
Exact Mass333.12
IUPAC Name1-(4-methyl-1,3-dioxetan-2-yl)-N-[[2-(4-methyl-1,3-dioxetan-2-yl)-5-(trifluoromethyl)phenyl]methyl]methanamine
SMILESCC1OC(CNCc2cc(C(F)(F)F)ccc2C2OC(C)O2)O1
InChIInChI=1S/C15H18F3NO4/c1-8-20-13(21-8)7-19-6-10-5-11(15(16,17)18)3-4-12(10)14-22-9(2)23-14/h3-5,8-9,13-14,19H,6-7H2,1-2H3
InChIKeyGZWSUWXLAXBCHC-UHFFFAOYSA-N
XLogP2.91
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,3-dioxetan-2-yl)-N-[[2-(4-methyl-1,3-dioxetan-2-yl)-5-(trifluoromethyl)phenyl]methyl]methanamine?
The IUPAC name of 1-(4-methyl-1,3-dioxetan-2-yl)-N-[[2-(4-methyl-1,3-dioxetan-2-yl)-5-(trifluoromethyl)phenyl]methyl]methanamine (CID 71069513) is 1-(4-methyl-1,3-dioxetan-2-yl)-N-[[2-(4-methyl-1,3-dioxetan-2-yl)-5-(trifluoromethyl)phenyl]methyl]methanamine.
What is the SMILES notation for 1-(4-methyl-1,3-dioxetan-2-yl)-N-[[2-(4-methyl-1,3-dioxetan-2-yl)-5-(trifluoromethyl)phenyl]methyl]methanamine?
The canonical SMILES for 1-(4-methyl-1,3-dioxetan-2-yl)-N-[[2-(4-methyl-1,3-dioxetan-2-yl)-5-(trifluoromethyl)phenyl]methyl]methanamine is CC1OC(CNCc2cc(C(F)(F)F)ccc2C2OC(C)O2)O1.
What is the InChIKey of 1-(4-methyl-1,3-dioxetan-2-yl)-N-[[2-(4-methyl-1,3-dioxetan-2-yl)-5-(trifluoromethyl)phenyl]methyl]methanamine?
The InChIKey is GZWSUWXLAXBCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO4/c1-8-20-13(21-8)7-19-6-10-5-11(15(16,17)18)3-4-12(10)14-22-9(2)23-14/h3-5,8-9,13-14,19H,6-7H2,1-2H3.
What are the key properties of 1-(4-methyl-1,3-dioxetan-2-yl)-N-[[2-(4-methyl-1,3-dioxetan-2-yl)-5-(trifluoromethyl)phenyl]methyl]methanamine?
1-(4-methyl-1,3-dioxetan-2-yl)-N-[[2-(4-methyl-1,3-dioxetan-2-yl)-5-(trifluoromethyl)phenyl]methyl]methanamine has a molecular weight of 333.31 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,3-dioxetan-2-yl)-N-[[2-(4-methyl-1,3-dioxetan-2-yl)-5-(trifluoromethyl)phenyl]methyl]methanamine is sourced from PubChem (CID 71069513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).