6-[3-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptane-2-carboxylic acid

C14H14F3NO3 — CID 158356858

IUPAC6-[3-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptane-2-carboxylic acid
SMILESO=C(O)N1CC2(CC(Oc3cccc(C(F)(F)F)c3)C2)C1
InChIInChI=1S/C14H14F3NO3/c15-14(16,17)9-2-1-3-10(4-9)21-11-5-13(6-11)7-18(8-13)12(19)20/h1-4,11H,5-8H2,(H,19,20)
InChIKeyGSZFKDMGHDSYRD-UHFFFAOYSA-N
MW301.26 g/mol
LogP3.23
Rot. Bonds2

About 6-[3-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptane-2-carboxylic acid

6-[3-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptane-2-carboxylic acid (PubChem CID 158356858) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is 6-[3-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptane-2-carboxylic acid
PubChem CID158356858
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name6-[3-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptane-2-carboxylic acid
SMILESO=C(O)N1CC2(CC(Oc3cccc(C(F)(F)F)c3)C2)C1
InChIInChI=1S/C14H14F3NO3/c15-14(16,17)9-2-1-3-10(4-9)21-11-5-13(6-11)7-18(8-13)12(19)20/h1-4,11H,5-8H2,(H,19,20)
InChIKeyGSZFKDMGHDSYRD-UHFFFAOYSA-N
XLogP3.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-[3-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptane-2-carboxylic acid (CID 158356858) is 6-[3-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[3-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-[3-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptane-2-carboxylic acid is O=C(O)N1CC2(CC(Oc3cccc(C(F)(F)F)c3)C2)C1.
What is the InChIKey of 6-[3-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptane-2-carboxylic acid?
The InChIKey is GSZFKDMGHDSYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c15-14(16,17)9-2-1-3-10(4-9)21-11-5-13(6-11)7-18(8-13)12(19)20/h1-4,11H,5-8H2,(H,19,20).
What are the key properties of 6-[3-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptane-2-carboxylic acid?
6-[3-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptane-2-carboxylic acid has a molecular weight of 301.26 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 158356858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).