2-[4-(3,3-difluorocyclobutyl)phenyl]-8-hydroxy-8-(trifluoromethyl)-2-azaspiro[4.5]decan-1-one

C20H22F5NO2 — CID 52911351

IUPAC2-[4-(3,3-difluorocyclobutyl)phenyl]-8-hydroxy-8-(trifluoromethyl)-2-azaspiro[4.5]decan-1-one
SMILESO=C1N(c2ccc(C3CC(F)(F)C3)cc2)CCC12CCC(O)(C(F)(F)F)CC2
InChIInChI=1S/C20H22F5NO2/c21-19(22)11-14(12-19)13-1-3-15(4-2-13)26-10-9-17(16(26)27)5-7-18(28,8-6-17)20(23,24)25/h1-4,14,28H,5-12H2
InChIKeyTUSAEBDWOGTMBT-UHFFFAOYSA-N
MW403.39 g/mol
LogP4.79
Rot. Bonds2

About 2-[4-(3,3-difluorocyclobutyl)phenyl]-8-hydroxy-8-(trifluoromethyl)-2-azaspiro[4.5]decan-1-one

2-[4-(3,3-difluorocyclobutyl)phenyl]-8-hydroxy-8-(trifluoromethyl)-2-azaspiro[4.5]decan-1-one (PubChem CID 52911351) has the molecular formula C20H22F5NO2 and a molecular weight of 403.39 g/mol. Its IUPAC name is 2-[4-(3,3-difluorocyclobutyl)phenyl]-8-hydroxy-8-(trifluoromethyl)-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[4-(3,3-difluorocyclobutyl)phenyl]-8-hydroxy-8-(trifluoromethyl)-2-azaspiro[4.5]decan-1-one
PubChem CID52911351
Molecular FormulaC20H22F5NO2
Molecular Weight403.39 g/mol
Exact Mass403.16
IUPAC Name2-[4-(3,3-difluorocyclobutyl)phenyl]-8-hydroxy-8-(trifluoromethyl)-2-azaspiro[4.5]decan-1-one
SMILESO=C1N(c2ccc(C3CC(F)(F)C3)cc2)CCC12CCC(O)(C(F)(F)F)CC2
InChIInChI=1S/C20H22F5NO2/c21-19(22)11-14(12-19)13-1-3-15(4-2-13)26-10-9-17(16(26)27)5-7-18(28,8-6-17)20(23,24)25/h1-4,14,28H,5-12H2
InChIKeyTUSAEBDWOGTMBT-UHFFFAOYSA-N
XLogP4.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-difluorocyclobutyl)phenyl]-8-hydroxy-8-(trifluoromethyl)-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 2-[4-(3,3-difluorocyclobutyl)phenyl]-8-hydroxy-8-(trifluoromethyl)-2-azaspiro[4.5]decan-1-one (CID 52911351) is 2-[4-(3,3-difluorocyclobutyl)phenyl]-8-hydroxy-8-(trifluoromethyl)-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[4-(3,3-difluorocyclobutyl)phenyl]-8-hydroxy-8-(trifluoromethyl)-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[4-(3,3-difluorocyclobutyl)phenyl]-8-hydroxy-8-(trifluoromethyl)-2-azaspiro[4.5]decan-1-one is O=C1N(c2ccc(C3CC(F)(F)C3)cc2)CCC12CCC(O)(C(F)(F)F)CC2.
What is the InChIKey of 2-[4-(3,3-difluorocyclobutyl)phenyl]-8-hydroxy-8-(trifluoromethyl)-2-azaspiro[4.5]decan-1-one?
The InChIKey is TUSAEBDWOGTMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F5NO2/c21-19(22)11-14(12-19)13-1-3-15(4-2-13)26-10-9-17(16(26)27)5-7-18(28,8-6-17)20(23,24)25/h1-4,14,28H,5-12H2.
What are the key properties of 2-[4-(3,3-difluorocyclobutyl)phenyl]-8-hydroxy-8-(trifluoromethyl)-2-azaspiro[4.5]decan-1-one?
2-[4-(3,3-difluorocyclobutyl)phenyl]-8-hydroxy-8-(trifluoromethyl)-2-azaspiro[4.5]decan-1-one has a molecular weight of 403.39 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-difluorocyclobutyl)phenyl]-8-hydroxy-8-(trifluoromethyl)-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 52911351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).