1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethoxy)isoindole-2-carboxylate

C18H18F6N2O4 — CID 138619215

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethoxy)isoindole-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)n1cc2ccc(OCCN3CCOCC3)cc2c1
InChIInChI=1S/C18H18F6N2O4/c19-17(20,21)15(18(22,23)24)30-16(27)26-10-12-1-2-14(9-13(12)11-26)29-8-5-25-3-6-28-7-4-25/h1-2,9-11,15H,3-8H2
InChIKeyINYYGIIVGXDSNI-UHFFFAOYSA-N
MW440.34 g/mol
LogP3.83
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethoxy)isoindole-2-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethoxy)isoindole-2-carboxylate (PubChem CID 138619215) has the molecular formula C18H18F6N2O4 and a molecular weight of 440.34 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethoxy)isoindole-2-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethoxy)isoindole-2-carboxylate
PubChem CID138619215
Molecular FormulaC18H18F6N2O4
Molecular Weight440.34 g/mol
Exact Mass440.12
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethoxy)isoindole-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)n1cc2ccc(OCCN3CCOCC3)cc2c1
InChIInChI=1S/C18H18F6N2O4/c19-17(20,21)15(18(22,23)24)30-16(27)26-10-12-1-2-14(9-13(12)11-26)29-8-5-25-3-6-28-7-4-25/h1-2,9-11,15H,3-8H2
InChIKeyINYYGIIVGXDSNI-UHFFFAOYSA-N
XLogP3.83
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethoxy)isoindole-2-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethoxy)isoindole-2-carboxylate (CID 138619215) is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethoxy)isoindole-2-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethoxy)isoindole-2-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethoxy)isoindole-2-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)n1cc2ccc(OCCN3CCOCC3)cc2c1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethoxy)isoindole-2-carboxylate?
The InChIKey is INYYGIIVGXDSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6N2O4/c19-17(20,21)15(18(22,23)24)30-16(27)26-10-12-1-2-14(9-13(12)11-26)29-8-5-25-3-6-28-7-4-25/h1-2,9-11,15H,3-8H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethoxy)isoindole-2-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethoxy)isoindole-2-carboxylate has a molecular weight of 440.34 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(2-morpholin-4-ylethoxy)isoindole-2-carboxylate is sourced from PubChem (CID 138619215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).