2,2-dimethyl-7-[[2-(trifluoromethyl)phenyl]methylamino]pyrano[4,3-d][1,3]dioxine-4,5-dione

C17H14F3NO5 — CID 67104628

IUPAC2,2-dimethyl-7-[[2-(trifluoromethyl)phenyl]methylamino]pyrano[4,3-d][1,3]dioxine-4,5-dione
SMILESCC1(C)OC(=O)c2c(cc(NCc3ccccc3C(F)(F)F)oc2=O)O1
InChIInChI=1S/C17H14F3NO5/c1-16(2)25-11-7-12(24-14(22)13(11)15(23)26-16)21-8-9-5-3-4-6-10(9)17(18,19)20/h3-7,21H,8H2,1-2H3
InChIKeyCSFPHIAYQFZUNM-UHFFFAOYSA-N
MW369.30 g/mol
LogP3.56
Rot. Bonds3

About 2,2-dimethyl-7-[[2-(trifluoromethyl)phenyl]methylamino]pyrano[4,3-d][1,3]dioxine-4,5-dione

2,2-dimethyl-7-[[2-(trifluoromethyl)phenyl]methylamino]pyrano[4,3-d][1,3]dioxine-4,5-dione (PubChem CID 67104628) has the molecular formula C17H14F3NO5 and a molecular weight of 369.30 g/mol. Its IUPAC name is 2,2-dimethyl-7-[[2-(trifluoromethyl)phenyl]methylamino]pyrano[4,3-d][1,3]dioxine-4,5-dione.

Molecular Properties

Compound Name2,2-dimethyl-7-[[2-(trifluoromethyl)phenyl]methylamino]pyrano[4,3-d][1,3]dioxine-4,5-dione
PubChem CID67104628
Molecular FormulaC17H14F3NO5
Molecular Weight369.30 g/mol
Exact Mass369.08
IUPAC Name2,2-dimethyl-7-[[2-(trifluoromethyl)phenyl]methylamino]pyrano[4,3-d][1,3]dioxine-4,5-dione
SMILESCC1(C)OC(=O)c2c(cc(NCc3ccccc3C(F)(F)F)oc2=O)O1
InChIInChI=1S/C17H14F3NO5/c1-16(2)25-11-7-12(24-14(22)13(11)15(23)26-16)21-8-9-5-3-4-6-10(9)17(18,19)20/h3-7,21H,8H2,1-2H3
InChIKeyCSFPHIAYQFZUNM-UHFFFAOYSA-N
XLogP3.56
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,2-dimethyl-7-[[2-(trifluoromethyl)phenyl]methylamino]pyrano[4,3-d][1,3]dioxine-4,5-dione with MolForge

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Related Compounds

2-methyl-4-N-[[2-(trifluoromethyl)phenyl]methyl]benzene-1,4-diamine
CID 62881302
6-chloro-7-[[2-(trifluoromethyl)phenyl]methylamino]-4H-1,4-benzoxazin-3-one
CID 51114030
N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 14509279
2,3-difluoro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 61075903
2,2-dimethyl-5-[[2-methyl-3-(trifluoromethyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168536608
4-fluoro-5-methyl-1-N-[[2-(trifluoromethyl)phenyl]methyl]benzene-1,2-diamine
CID 103590333
5-[[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537628
3-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]butan-2-ol
CID 113352552
5-(2-aminopropan-2-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-amine;hydrochloride
CID 154918181
2-methyl-2-N-[[2-(trifluoromethyl)phenyl]methyl]propane-1,2-diamine
CID 150499557
1-(2-hydroxypropyl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea
CID 117235456
2-chloro-5-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 107630492

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-[[2-(trifluoromethyl)phenyl]methylamino]pyrano[4,3-d][1,3]dioxine-4,5-dione?
The IUPAC name of 2,2-dimethyl-7-[[2-(trifluoromethyl)phenyl]methylamino]pyrano[4,3-d][1,3]dioxine-4,5-dione (CID 67104628) is 2,2-dimethyl-7-[[2-(trifluoromethyl)phenyl]methylamino]pyrano[4,3-d][1,3]dioxine-4,5-dione.
What is the SMILES notation for 2,2-dimethyl-7-[[2-(trifluoromethyl)phenyl]methylamino]pyrano[4,3-d][1,3]dioxine-4,5-dione?
The canonical SMILES for 2,2-dimethyl-7-[[2-(trifluoromethyl)phenyl]methylamino]pyrano[4,3-d][1,3]dioxine-4,5-dione is CC1(C)OC(=O)c2c(cc(NCc3ccccc3C(F)(F)F)oc2=O)O1.
What is the InChIKey of 2,2-dimethyl-7-[[2-(trifluoromethyl)phenyl]methylamino]pyrano[4,3-d][1,3]dioxine-4,5-dione?
The InChIKey is CSFPHIAYQFZUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO5/c1-16(2)25-11-7-12(24-14(22)13(11)15(23)26-16)21-8-9-5-3-4-6-10(9)17(18,19)20/h3-7,21H,8H2,1-2H3.
What are the key properties of 2,2-dimethyl-7-[[2-(trifluoromethyl)phenyl]methylamino]pyrano[4,3-d][1,3]dioxine-4,5-dione?
2,2-dimethyl-7-[[2-(trifluoromethyl)phenyl]methylamino]pyrano[4,3-d][1,3]dioxine-4,5-dione has a molecular weight of 369.30 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-[[2-(trifluoromethyl)phenyl]methylamino]pyrano[4,3-d][1,3]dioxine-4,5-dione is sourced from PubChem (CID 67104628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).