1,1,1,3,3,3-hexafluoropropan-2-yl 5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carboxylate

C16H18F6N2O3 — CID 138619129

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carboxylate
SMILESCN(C)CCOc1ccc2c(c1)CN(C(=O)OC(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C16H18F6N2O3/c1-23(2)5-6-26-12-4-3-10-8-24(9-11(10)7-12)14(25)27-13(15(17,18)19)16(20,21)22/h3-4,7,13H,5-6,8-9H2,1-2H3
InChIKeyPSOOKJUOGNPLPO-UHFFFAOYSA-N
MW400.32 g/mol
LogP3.57
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 138619129) has the molecular formula C16H18F6N2O3 and a molecular weight of 400.32 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carboxylate
PubChem CID138619129
Molecular FormulaC16H18F6N2O3
Molecular Weight400.32 g/mol
Exact Mass400.12
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carboxylate
SMILESCN(C)CCOc1ccc2c(c1)CN(C(=O)OC(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C16H18F6N2O3/c1-23(2)5-6-26-12-4-3-10-8-24(9-11(10)7-12)14(25)27-13(15(17,18)19)16(20,21)22/h3-4,7,13H,5-6,8-9H2,1-2H3
InChIKeyPSOOKJUOGNPLPO-UHFFFAOYSA-N
XLogP3.57
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 53.57
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-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carboxylate (CID 138619129) is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carboxylate is CN(C)CCOc1ccc2c(c1)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-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is PSOOKJUOGNPLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F6N2O3/c1-23(2)5-6-26-12-4-3-10-8-24(9-11(10)7-12)14(25)27-13(15(17,18)19)16(20,21)22/h3-4,7,13H,5-6,8-9H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 400.32 g/mol, XLogP of 3.57, 5 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-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 138619129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).