1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C19H18F9NO4 — CID 135238381

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC1)CC(c1cccc(OC(F)(F)F)c1)CO2
InChIInChI=1S/C19H18F9NO4/c20-17(21,22)14(18(23,24)25)32-15(30)29-6-4-16(5-7-29)9-12(10-31-16)11-2-1-3-13(8-11)33-19(26,27)28/h1-3,8,12,14H,4-7,9-10H2
InChIKeyOVKLDGVHWSSHGP-UHFFFAOYSA-N
MW495.34 g/mol
LogP5.55
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 135238381) has the molecular formula C19H18F9NO4 and a molecular weight of 495.34 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID135238381
Molecular FormulaC19H18F9NO4
Molecular Weight495.34 g/mol
Exact Mass495.11
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC1)CC(c1cccc(OC(F)(F)F)c1)CO2
InChIInChI=1S/C19H18F9NO4/c20-17(21,22)14(18(23,24)25)32-15(30)29-6-4-16(5-7-29)9-12(10-31-16)11-2-1-3-13(8-11)33-19(26,27)28/h1-3,8,12,14H,4-7,9-10H2
InChIKeyOVKLDGVHWSSHGP-UHFFFAOYSA-N
XLogP5.55
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.34
LogP ≤ 55.55
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 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 135238381) is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC1)CC(c1cccc(OC(F)(F)F)c1)CO2.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is OVKLDGVHWSSHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F9NO4/c20-17(21,22)14(18(23,24)25)32-15(30)29-6-4-16(5-7-29)9-12(10-31-16)11-2-1-3-13(8-11)33-19(26,27)28/h1-3,8,12,14H,4-7,9-10H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 495.34 g/mol, XLogP of 5.55, 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 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 135238381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).