1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C19H22F6N2O3 — CID 135251269

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC1)CN(Cc1ccccc1)CCO2
InChIInChI=1S/C19H22F6N2O3/c20-18(21,22)15(19(23,24)25)30-16(28)27-8-6-17(7-9-27)13-26(10-11-29-17)12-14-4-2-1-3-5-14/h1-5,15H,6-13H2
InChIKeyIHENKTNDBYGHRU-UHFFFAOYSA-N
MW440.38 g/mol
LogP3.98
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 135251269) has the molecular formula C19H22F6N2O3 and a molecular weight of 440.38 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID135251269
Molecular FormulaC19H22F6N2O3
Molecular Weight440.38 g/mol
Exact Mass440.15
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC1)CN(Cc1ccccc1)CCO2
InChIInChI=1S/C19H22F6N2O3/c20-18(21,22)15(19(23,24)25)30-16(28)27-8-6-17(7-9-27)13-26(10-11-29-17)12-14-4-2-1-3-5-14/h1-5,15H,6-13H2
InChIKeyIHENKTNDBYGHRU-UHFFFAOYSA-N
XLogP3.98
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 53.98
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 4-benzyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 135251269) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC1)CN(Cc1ccccc1)CCO2.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is IHENKTNDBYGHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F6N2O3/c20-18(21,22)15(19(23,24)25)30-16(28)27-8-6-17(7-9-27)13-26(10-11-29-17)12-14-4-2-1-3-5-14/h1-5,15H,6-13H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 440.38 g/mol, XLogP of 3.98, 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 4-benzyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 135251269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).