1,1,1,3,3,3-hexafluoropropan-2-yl 2-[bis(4-fluorophenyl)methoxy]-6-azaspiro[3.4]octane-6-carboxylate

C24H21F8NO3 — CID 155802627

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-[bis(4-fluorophenyl)methoxy]-6-azaspiro[3.4]octane-6-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC(OC(c3ccc(F)cc3)c3ccc(F)cc3)C2)C1
InChIInChI=1S/C24H21F8NO3/c25-16-5-1-14(2-6-16)19(15-3-7-17(26)8-4-15)35-18-11-22(12-18)9-10-33(13-22)21(34)36-20(23(27,28)29)24(30,31)32/h1-8,18-20H,9-13H2
InChIKeyHAHQZQSTRNGLJE-UHFFFAOYSA-N
MW523.42 g/mol
LogP6.56
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[bis(4-fluorophenyl)methoxy]-6-azaspiro[3.4]octane-6-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-[bis(4-fluorophenyl)methoxy]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 155802627) has the molecular formula C24H21F8NO3 and a molecular weight of 523.42 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[bis(4-fluorophenyl)methoxy]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-[bis(4-fluorophenyl)methoxy]-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID155802627
Molecular FormulaC24H21F8NO3
Molecular Weight523.42 g/mol
Exact Mass523.14
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-[bis(4-fluorophenyl)methoxy]-6-azaspiro[3.4]octane-6-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC(OC(c3ccc(F)cc3)c3ccc(F)cc3)C2)C1
InChIInChI=1S/C24H21F8NO3/c25-16-5-1-14(2-6-16)19(15-3-7-17(26)8-4-15)35-18-11-22(12-18)9-10-33(13-22)21(34)36-20(23(27,28)29)24(30,31)32/h1-8,18-20H,9-13H2
InChIKeyHAHQZQSTRNGLJE-UHFFFAOYSA-N
XLogP6.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.42
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[bis(4-fluorophenyl)methoxy]-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[bis(4-fluorophenyl)methoxy]-6-azaspiro[3.4]octane-6-carboxylate (CID 155802627) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[bis(4-fluorophenyl)methoxy]-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[bis(4-fluorophenyl)methoxy]-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[bis(4-fluorophenyl)methoxy]-6-azaspiro[3.4]octane-6-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC(OC(c3ccc(F)cc3)c3ccc(F)cc3)C2)C1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[bis(4-fluorophenyl)methoxy]-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is HAHQZQSTRNGLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F8NO3/c25-16-5-1-14(2-6-16)19(15-3-7-17(26)8-4-15)35-18-11-22(12-18)9-10-33(13-22)21(34)36-20(23(27,28)29)24(30,31)32/h1-8,18-20H,9-13H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[bis(4-fluorophenyl)methoxy]-6-azaspiro[3.4]octane-6-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[bis(4-fluorophenyl)methoxy]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 523.42 g/mol, XLogP of 6.56, 5 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-[bis(4-fluorophenyl)methoxy]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 155802627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).