2-[8-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C13H20F3NO2 — CID 113326594

IUPAC2-[8-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESO=C(O)CC1CC2CCC(C1)N2CCCC(F)(F)F
InChIInChI=1S/C13H20F3NO2/c14-13(15,16)4-1-5-17-10-2-3-11(17)7-9(6-10)8-12(18)19/h9-11H,1-8H2,(H,18,19)
InChIKeyPZNVAAIUXSPSMK-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.05
Rot. Bonds5

About 2-[8-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[8-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 113326594) has the molecular formula C13H20F3NO2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[8-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID113326594
Molecular FormulaC13H20F3NO2
Molecular Weight279.30 g/mol
Exact Mass279.14
IUPAC Name2-[8-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESO=C(O)CC1CC2CCC(C1)N2CCCC(F)(F)F
InChIInChI=1S/C13H20F3NO2/c14-13(15,16)4-1-5-17-10-2-3-11(17)7-9(6-10)8-12(18)19/h9-11H,1-8H2,(H,18,19)
InChIKeyPZNVAAIUXSPSMK-UHFFFAOYSA-N
XLogP3.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[8-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 113326594) is 2-[8-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[8-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is O=C(O)CC1CC2CCC(C1)N2CCCC(F)(F)F.
What is the InChIKey of 2-[8-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is PZNVAAIUXSPSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO2/c14-13(15,16)4-1-5-17-10-2-3-11(17)7-9(6-10)8-12(18)19/h9-11H,1-8H2,(H,18,19).
What are the key properties of 2-[8-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[8-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 279.30 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4,4,4-trifluorobutyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 113326594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).