1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-difluoroethoxy)-1,3-dihydroisoindole-2-carboxylate

C14H11F8NO3 — CID 138619178

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-difluoroethoxy)-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(OCC(F)F)cc2C1
InChIInChI=1S/C14H11F8NO3/c15-10(16)6-25-9-2-1-7-4-23(5-8(7)3-9)12(24)26-11(13(17,18)19)14(20,21)22/h1-3,10-11H,4-6H2
InChIKeyUDNKIAWRDGGGEW-UHFFFAOYSA-N
MW393.23 g/mol
LogP4.28
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-difluoroethoxy)-1,3-dihydroisoindole-2-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-difluoroethoxy)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 138619178) has the molecular formula C14H11F8NO3 and a molecular weight of 393.23 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-difluoroethoxy)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-difluoroethoxy)-1,3-dihydroisoindole-2-carboxylate
PubChem CID138619178
Molecular FormulaC14H11F8NO3
Molecular Weight393.23 g/mol
Exact Mass393.06
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-difluoroethoxy)-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(OCC(F)F)cc2C1
InChIInChI=1S/C14H11F8NO3/c15-10(16)6-25-9-2-1-7-4-23(5-8(7)3-9)12(24)26-11(13(17,18)19)14(20,21)22/h1-3,10-11H,4-6H2
InChIKeyUDNKIAWRDGGGEW-UHFFFAOYSA-N
XLogP4.28
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-difluoroethoxy)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-difluoroethoxy)-1,3-dihydroisoindole-2-carboxylate (CID 138619178) is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-difluoroethoxy)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-difluoroethoxy)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-difluoroethoxy)-1,3-dihydroisoindole-2-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(OCC(F)F)cc2C1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-difluoroethoxy)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is UDNKIAWRDGGGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F8NO3/c15-10(16)6-25-9-2-1-7-4-23(5-8(7)3-9)12(24)26-11(13(17,18)19)14(20,21)22/h1-3,10-11H,4-6H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-difluoroethoxy)-1,3-dihydroisoindole-2-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-difluoroethoxy)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 393.23 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2,2-difluoroethoxy)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 138619178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).