9-[(4-tert-butylphenyl)methyl]-4,4-difluoro-1-oxa-9-azaspiro[5.5]undecane

C20H29F2NO — CID 171919208

IUPAC9-[(4-tert-butylphenyl)methyl]-4,4-difluoro-1-oxa-9-azaspiro[5.5]undecane
SMILESCC(C)(C)c1ccc(CN2CCC3(CC2)CC(F)(F)CCO3)cc1
InChIInChI=1S/C20H29F2NO/c1-18(2,3)17-6-4-16(5-7-17)14-23-11-8-19(9-12-23)15-20(21,22)10-13-24-19/h4-7H,8-15H2,1-3H3
InChIKeySQNFUDNIDZXDNX-UHFFFAOYSA-N
MW337.45 g/mol
LogP4.76
Rot. Bonds2

About 9-[(4-tert-butylphenyl)methyl]-4,4-difluoro-1-oxa-9-azaspiro[5.5]undecane

9-[(4-tert-butylphenyl)methyl]-4,4-difluoro-1-oxa-9-azaspiro[5.5]undecane (PubChem CID 171919208) has the molecular formula C20H29F2NO and a molecular weight of 337.45 g/mol. Its IUPAC name is 9-[(4-tert-butylphenyl)methyl]-4,4-difluoro-1-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[(4-tert-butylphenyl)methyl]-4,4-difluoro-1-oxa-9-azaspiro[5.5]undecane
PubChem CID171919208
Molecular FormulaC20H29F2NO
Molecular Weight337.45 g/mol
Exact Mass337.22
IUPAC Name9-[(4-tert-butylphenyl)methyl]-4,4-difluoro-1-oxa-9-azaspiro[5.5]undecane
SMILESCC(C)(C)c1ccc(CN2CCC3(CC2)CC(F)(F)CCO3)cc1
InChIInChI=1S/C20H29F2NO/c1-18(2,3)17-6-4-16(5-7-17)14-23-11-8-19(9-12-23)15-20(21,22)10-13-24-19/h4-7H,8-15H2,1-3H3
InChIKeySQNFUDNIDZXDNX-UHFFFAOYSA-N
XLogP4.76
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-tert-butylphenyl)methyl]-4,4-difluoro-1-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of 9-[(4-tert-butylphenyl)methyl]-4,4-difluoro-1-oxa-9-azaspiro[5.5]undecane (CID 171919208) is 9-[(4-tert-butylphenyl)methyl]-4,4-difluoro-1-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 9-[(4-tert-butylphenyl)methyl]-4,4-difluoro-1-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 9-[(4-tert-butylphenyl)methyl]-4,4-difluoro-1-oxa-9-azaspiro[5.5]undecane is CC(C)(C)c1ccc(CN2CCC3(CC2)CC(F)(F)CCO3)cc1.
What is the InChIKey of 9-[(4-tert-butylphenyl)methyl]-4,4-difluoro-1-oxa-9-azaspiro[5.5]undecane?
The InChIKey is SQNFUDNIDZXDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F2NO/c1-18(2,3)17-6-4-16(5-7-17)14-23-11-8-19(9-12-23)15-20(21,22)10-13-24-19/h4-7H,8-15H2,1-3H3.
What are the key properties of 9-[(4-tert-butylphenyl)methyl]-4,4-difluoro-1-oxa-9-azaspiro[5.5]undecane?
9-[(4-tert-butylphenyl)methyl]-4,4-difluoro-1-oxa-9-azaspiro[5.5]undecane has a molecular weight of 337.45 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-tert-butylphenyl)methyl]-4,4-difluoro-1-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 171919208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).