1,1,1,3,3,3-hexafluoropropan-2-yl 5,6-dimethoxy-1,3-dihydroisoindole-2-carboxylate

C14H13F6NO4 — CID 138619152

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 5,6-dimethoxy-1,3-dihydroisoindole-2-carboxylate
SMILESCOc1cc2c(cc1OC)CN(C(=O)OC(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C14H13F6NO4/c1-23-9-3-7-5-21(6-8(7)4-10(9)24-2)12(22)25-11(13(15,16)17)14(18,19)20/h3-4,11H,5-6H2,1-2H3
InChIKeyVZQAPCRSCJLLBW-UHFFFAOYSA-N
MW373.25 g/mol
LogP3.65
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl 5,6-dimethoxy-1,3-dihydroisoindole-2-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 5,6-dimethoxy-1,3-dihydroisoindole-2-carboxylate (PubChem CID 138619152) has the molecular formula C14H13F6NO4 and a molecular weight of 373.25 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 5,6-dimethoxy-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 5,6-dimethoxy-1,3-dihydroisoindole-2-carboxylate
PubChem CID138619152
Molecular FormulaC14H13F6NO4
Molecular Weight373.25 g/mol
Exact Mass373.07
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 5,6-dimethoxy-1,3-dihydroisoindole-2-carboxylate
SMILESCOc1cc2c(cc1OC)CN(C(=O)OC(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C14H13F6NO4/c1-23-9-3-7-5-21(6-8(7)4-10(9)24-2)12(22)25-11(13(15,16)17)14(18,19)20/h3-4,11H,5-6H2,1-2H3
InChIKeyVZQAPCRSCJLLBW-UHFFFAOYSA-N
XLogP3.65
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5,6-dimethoxy-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5,6-dimethoxy-1,3-dihydroisoindole-2-carboxylate (CID 138619152) is 1,1,1,3,3,3-hexafluoropropan-2-yl 5,6-dimethoxy-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 5,6-dimethoxy-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 5,6-dimethoxy-1,3-dihydroisoindole-2-carboxylate is COc1cc2c(cc1OC)CN(C(=O)OC(C(F)(F)F)C(F)(F)F)C2.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 5,6-dimethoxy-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is VZQAPCRSCJLLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6NO4/c1-23-9-3-7-5-21(6-8(7)4-10(9)24-2)12(22)25-11(13(15,16)17)14(18,19)20/h3-4,11H,5-6H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 5,6-dimethoxy-1,3-dihydroisoindole-2-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 5,6-dimethoxy-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 373.25 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 5,6-dimethoxy-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 138619152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).