7-[4-(difluoromethoxy)-3-fluorocyclohexa-1,5-dien-1-yl]-4,7-diazaspiro[2.5]octane

C13H17F3N2O — CID 162585578

IUPAC7-[4-(difluoromethoxy)-3-fluorocyclohexa-1,5-dien-1-yl]-4,7-diazaspiro[2.5]octane
SMILESFC(F)OC1C=CC(N2CCNC3(CC3)C2)=CC1F
InChIInChI=1S/C13H17F3N2O/c14-10-7-9(1-2-11(10)19-12(15)16)18-6-5-17-13(8-18)3-4-13/h1-2,7,10-12,17H,3-6,8H2
InChIKeyGXYQMKYPDOXAJC-UHFFFAOYSA-N
MW274.29 g/mol
LogP1.82
Rot. Bonds3

About 7-[4-(difluoromethoxy)-3-fluorocyclohexa-1,5-dien-1-yl]-4,7-diazaspiro[2.5]octane

7-[4-(difluoromethoxy)-3-fluorocyclohexa-1,5-dien-1-yl]-4,7-diazaspiro[2.5]octane (PubChem CID 162585578) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 7-[4-(difluoromethoxy)-3-fluorocyclohexa-1,5-dien-1-yl]-4,7-diazaspiro[2.5]octane.

Molecular Properties

Compound Name7-[4-(difluoromethoxy)-3-fluorocyclohexa-1,5-dien-1-yl]-4,7-diazaspiro[2.5]octane
PubChem CID162585578
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name7-[4-(difluoromethoxy)-3-fluorocyclohexa-1,5-dien-1-yl]-4,7-diazaspiro[2.5]octane
SMILESFC(F)OC1C=CC(N2CCNC3(CC3)C2)=CC1F
InChIInChI=1S/C13H17F3N2O/c14-10-7-9(1-2-11(10)19-12(15)16)18-6-5-17-13(8-18)3-4-13/h1-2,7,10-12,17H,3-6,8H2
InChIKeyGXYQMKYPDOXAJC-UHFFFAOYSA-N
XLogP1.82
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(difluoromethoxy)-3-fluorocyclohexa-1,5-dien-1-yl]-4,7-diazaspiro[2.5]octane?
The IUPAC name of 7-[4-(difluoromethoxy)-3-fluorocyclohexa-1,5-dien-1-yl]-4,7-diazaspiro[2.5]octane (CID 162585578) is 7-[4-(difluoromethoxy)-3-fluorocyclohexa-1,5-dien-1-yl]-4,7-diazaspiro[2.5]octane.
What is the SMILES notation for 7-[4-(difluoromethoxy)-3-fluorocyclohexa-1,5-dien-1-yl]-4,7-diazaspiro[2.5]octane?
The canonical SMILES for 7-[4-(difluoromethoxy)-3-fluorocyclohexa-1,5-dien-1-yl]-4,7-diazaspiro[2.5]octane is FC(F)OC1C=CC(N2CCNC3(CC3)C2)=CC1F.
What is the InChIKey of 7-[4-(difluoromethoxy)-3-fluorocyclohexa-1,5-dien-1-yl]-4,7-diazaspiro[2.5]octane?
The InChIKey is GXYQMKYPDOXAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c14-10-7-9(1-2-11(10)19-12(15)16)18-6-5-17-13(8-18)3-4-13/h1-2,7,10-12,17H,3-6,8H2.
What are the key properties of 7-[4-(difluoromethoxy)-3-fluorocyclohexa-1,5-dien-1-yl]-4,7-diazaspiro[2.5]octane?
7-[4-(difluoromethoxy)-3-fluorocyclohexa-1,5-dien-1-yl]-4,7-diazaspiro[2.5]octane has a molecular weight of 274.29 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(difluoromethoxy)-3-fluorocyclohexa-1,5-dien-1-yl]-4,7-diazaspiro[2.5]octane is sourced from PubChem (CID 162585578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).