3-[3-(difluoromethoxy)-4-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C15H16F3NO4 — CID 70654668

IUPAC3-[3-(difluoromethoxy)-4-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)N1C2CCC1CC(Oc1ccc(F)c(OC(F)F)c1)C2
InChIInChI=1S/C15H16F3NO4/c16-12-4-3-10(7-13(12)23-14(17)18)22-11-5-8-1-2-9(6-11)19(8)15(20)21/h3-4,7-9,11,14H,1-2,5-6H2,(H,20,21)
InChIKeyFOJTYYFPDNFHQL-UHFFFAOYSA-N
MW331.29 g/mol
LogP3.48
Rot. Bonds4

About 3-[3-(difluoromethoxy)-4-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

3-[3-(difluoromethoxy)-4-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 70654668) has the molecular formula C15H16F3NO4 and a molecular weight of 331.29 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)-4-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)-4-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID70654668
Molecular FormulaC15H16F3NO4
Molecular Weight331.29 g/mol
Exact Mass331.10
IUPAC Name3-[3-(difluoromethoxy)-4-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)N1C2CCC1CC(Oc1ccc(F)c(OC(F)F)c1)C2
InChIInChI=1S/C15H16F3NO4/c16-12-4-3-10(7-13(12)23-14(17)18)22-11-5-8-1-2-9(6-11)19(8)15(20)21/h3-4,7-9,11,14H,1-2,5-6H2,(H,20,21)
InChIKeyFOJTYYFPDNFHQL-UHFFFAOYSA-N
XLogP3.48
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)-4-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[3-(difluoromethoxy)-4-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 70654668) is 3-[3-(difluoromethoxy)-4-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[3-(difluoromethoxy)-4-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[3-(difluoromethoxy)-4-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is O=C(O)N1C2CCC1CC(Oc1ccc(F)c(OC(F)F)c1)C2.
What is the InChIKey of 3-[3-(difluoromethoxy)-4-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is FOJTYYFPDNFHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO4/c16-12-4-3-10(7-13(12)23-14(17)18)22-11-5-8-1-2-9(6-11)19(8)15(20)21/h3-4,7-9,11,14H,1-2,5-6H2,(H,20,21).
What are the key properties of 3-[3-(difluoromethoxy)-4-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
3-[3-(difluoromethoxy)-4-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 331.29 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)-4-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 70654668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).