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

C18H20F6N2O3 — CID 138619142

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-pyrrolidin-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(OCCN3CCCC3)cc2C1
InChIInChI=1S/C18H20F6N2O3/c19-17(20,21)15(18(22,23)24)29-16(27)26-10-12-3-4-14(9-13(12)11-26)28-8-7-25-5-1-2-6-25/h3-4,9,15H,1-2,5-8,10-11H2
InChIKeyJSVZSXGEGFZWPP-UHFFFAOYSA-N
MW426.36 g/mol
LogP4.11
Rot. Bonds5

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

1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-pyrrolidin-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 138619142) has the molecular formula C18H20F6N2O3 and a molecular weight of 426.36 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-pyrrolidin-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-pyrrolidin-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate
PubChem CID138619142
Molecular FormulaC18H20F6N2O3
Molecular Weight426.36 g/mol
Exact Mass426.14
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-pyrrolidin-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(OCCN3CCCC3)cc2C1
InChIInChI=1S/C18H20F6N2O3/c19-17(20,21)15(18(22,23)24)29-16(27)26-10-12-3-4-14(9-13(12)11-26)28-8-7-25-5-1-2-6-25/h3-4,9,15H,1-2,5-8,10-11H2
InChIKeyJSVZSXGEGFZWPP-UHFFFAOYSA-N
XLogP4.11
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 54.11
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-pyrrolidin-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-pyrrolidin-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate (CID 138619142) is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-pyrrolidin-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-pyrrolidin-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-pyrrolidin-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(OCCN3CCCC3)cc2C1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-pyrrolidin-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is JSVZSXGEGFZWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F6N2O3/c19-17(20,21)15(18(22,23)24)29-16(27)26-10-12-3-4-14(9-13(12)11-26)28-8-7-25-5-1-2-6-25/h3-4,9,15H,1-2,5-8,10-11H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-pyrrolidin-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-pyrrolidin-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 426.36 g/mol, XLogP of 4.11, 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-pyrrolidin-1-ylethoxy)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 138619142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).