1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C19H21F7N2O3 — CID 135251270

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC1)CN(Cc1ccc(F)cc1)CCO2
InChIInChI=1S/C19H21F7N2O3/c20-14-3-1-13(2-4-14)11-27-9-10-30-17(12-27)5-7-28(8-6-17)16(29)31-15(18(21,22)23)19(24,25)26/h1-4,15H,5-12H2
InChIKeyCIHCIHSHFAQXIJ-UHFFFAOYSA-N
MW458.37 g/mol
LogP4.12
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 135251270) has the molecular formula C19H21F7N2O3 and a molecular weight of 458.37 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID135251270
Molecular FormulaC19H21F7N2O3
Molecular Weight458.37 g/mol
Exact Mass458.14
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC1)CN(Cc1ccc(F)cc1)CCO2
InChIInChI=1S/C19H21F7N2O3/c20-14-3-1-13(2-4-14)11-27-9-10-30-17(12-27)5-7-28(8-6-17)16(29)31-15(18(21,22)23)19(24,25)26/h1-4,15H,5-12H2
InChIKeyCIHCIHSHFAQXIJ-UHFFFAOYSA-N
XLogP4.12
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.37
LogP ≤ 54.12
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-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 135251270) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-fluorophenyl)methyl]-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(Cc1ccc(F)cc1)CCO2.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is CIHCIHSHFAQXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F7N2O3/c20-14-3-1-13(2-4-14)11-27-9-10-30-17(12-27)5-7-28(8-6-17)16(29)31-15(18(21,22)23)19(24,25)26/h1-4,15H,5-12H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 458.37 g/mol, XLogP of 4.12, 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-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 135251270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).