1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate

C20H21F9N2O2 — CID 155921908

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCN(Cc3ccc(C(F)(F)F)cc3)C2)CC1
InChIInChI=1S/C20H21F9N2O2/c21-18(22,23)14-3-1-13(2-4-14)11-30-8-5-17(12-30)6-9-31(10-7-17)16(32)33-15(19(24,25)26)20(27,28)29/h1-4,15H,5-12H2
InChIKeyPFFKLJIJEFFACU-UHFFFAOYSA-N
MW492.38 g/mol
LogP5.62
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 155921908) has the molecular formula C20H21F9N2O2 and a molecular weight of 492.38 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID155921908
Molecular FormulaC20H21F9N2O2
Molecular Weight492.38 g/mol
Exact Mass492.15
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCN(Cc3ccc(C(F)(F)F)cc3)C2)CC1
InChIInChI=1S/C20H21F9N2O2/c21-18(22,23)14-3-1-13(2-4-14)11-30-8-5-17(12-30)6-9-31(10-7-17)16(32)33-15(19(24,25)26)20(27,28)29/h1-4,15H,5-12H2
InChIKeyPFFKLJIJEFFACU-UHFFFAOYSA-N
XLogP5.62
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.38
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

Ethyl 4-(2,6-difluorobenzyl)-1-piperazinecarboxylate
CID 2055478
US10030020, Example 152
CID 132114588
US10030020, Example 191
CID 132114590
US10030020, Example 48
CID 132114635
US10030020, Example 177
CID 132114742
US10030020, Example 136
CID 132114793
US10030020, Example 63
CID 132114831
US10030020, Example 180
CID 132114833
US10030020, Example 150
CID 132114864
US10030020, Example 159
CID 132114892
US10781211, Example 245
CID 132131792
US10781211, Example 244
CID 132131797

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 155921908) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCN(Cc3ccc(C(F)(F)F)cc3)C2)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is PFFKLJIJEFFACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F9N2O2/c21-18(22,23)14-3-1-13(2-4-14)11-30-8-5-17(12-30)6-9-31(10-7-17)16(32)33-15(19(24,25)26)20(27,28)29/h1-4,15H,5-12H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 492.38 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 155921908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).