1-[[2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazin-3-yl]methyl]pyrrole-2,5-diol

C16H17F3N2O3 — CID 54260787

IUPAC1-[[2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazin-3-yl]methyl]pyrrole-2,5-diol
SMILESCC1(C)Oc2ccc(C(F)(F)F)cc2NC1Cn1c(O)ccc1O
InChIInChI=1S/C16H17F3N2O3/c1-15(2)12(8-21-13(22)5-6-14(21)23)20-10-7-9(16(17,18)19)3-4-11(10)24-15/h3-7,12,20,22-23H,8H2,1-2H3
InChIKeyRDIUGFYDZYHSHG-UHFFFAOYSA-N
MW342.32 g/mol
LogP3.57
Rot. Bonds2

About 1-[[2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazin-3-yl]methyl]pyrrole-2,5-diol

1-[[2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazin-3-yl]methyl]pyrrole-2,5-diol (PubChem CID 54260787) has the molecular formula C16H17F3N2O3 and a molecular weight of 342.32 g/mol. Its IUPAC name is 1-[[2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazin-3-yl]methyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[[2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazin-3-yl]methyl]pyrrole-2,5-diol
PubChem CID54260787
Molecular FormulaC16H17F3N2O3
Molecular Weight342.32 g/mol
Exact Mass342.12
IUPAC Name1-[[2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazin-3-yl]methyl]pyrrole-2,5-diol
SMILESCC1(C)Oc2ccc(C(F)(F)F)cc2NC1Cn1c(O)ccc1O
InChIInChI=1S/C16H17F3N2O3/c1-15(2)12(8-21-13(22)5-6-14(21)23)20-10-7-9(16(17,18)19)3-4-11(10)24-15/h3-7,12,20,22-23H,8H2,1-2H3
InChIKeyRDIUGFYDZYHSHG-UHFFFAOYSA-N
XLogP3.57
TPSA66.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazin-3-yl]methyl]pyrrole-2,5-diol?
The IUPAC name of 1-[[2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazin-3-yl]methyl]pyrrole-2,5-diol (CID 54260787) is 1-[[2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazin-3-yl]methyl]pyrrole-2,5-diol.
What is the SMILES notation for 1-[[2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazin-3-yl]methyl]pyrrole-2,5-diol?
The canonical SMILES for 1-[[2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazin-3-yl]methyl]pyrrole-2,5-diol is CC1(C)Oc2ccc(C(F)(F)F)cc2NC1Cn1c(O)ccc1O.
What is the InChIKey of 1-[[2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazin-3-yl]methyl]pyrrole-2,5-diol?
The InChIKey is RDIUGFYDZYHSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O3/c1-15(2)12(8-21-13(22)5-6-14(21)23)20-10-7-9(16(17,18)19)3-4-11(10)24-15/h3-7,12,20,22-23H,8H2,1-2H3.
What are the key properties of 1-[[2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazin-3-yl]methyl]pyrrole-2,5-diol?
1-[[2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazin-3-yl]methyl]pyrrole-2,5-diol has a molecular weight of 342.32 g/mol, XLogP of 3.57, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydro-1,4-benzoxazin-3-yl]methyl]pyrrole-2,5-diol is sourced from PubChem (CID 54260787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).