[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate

C15H12F7NO2 — CID 156902790

IUPAC[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC1NCC12CC(c1ccc(C(F)(F)F)cc1F)C2)C(F)(F)F
InChIInChI=1S/C15H12F7NO2/c16-10-3-8(14(17,18)19)1-2-9(10)7-4-13(5-7)6-23-11(13)25-12(24)15(20,21)22/h1-3,7,11,23H,4-6H2
InChIKeyZTZPJKURLRCWEQ-UHFFFAOYSA-N
MW371.25 g/mol
LogP3.74
Rot. Bonds2

About [6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate

[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 156902790) has the molecular formula C15H12F7NO2 and a molecular weight of 371.25 g/mol. Its IUPAC name is [6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate
PubChem CID156902790
Molecular FormulaC15H12F7NO2
Molecular Weight371.25 g/mol
Exact Mass371.08
IUPAC Name[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC1NCC12CC(c1ccc(C(F)(F)F)cc1F)C2)C(F)(F)F
InChIInChI=1S/C15H12F7NO2/c16-10-3-8(14(17,18)19)1-2-9(10)7-4-13(5-7)6-23-11(13)25-12(24)15(20,21)22/h1-3,7,11,23H,4-6H2
InChIKeyZTZPJKURLRCWEQ-UHFFFAOYSA-N
XLogP3.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.25
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate (CID 156902790) is [6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate is O=C(OC1NCC12CC(c1ccc(C(F)(F)F)cc1F)C2)C(F)(F)F.
What is the InChIKey of [6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is ZTZPJKURLRCWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F7NO2/c16-10-3-8(14(17,18)19)1-2-9(10)7-4-13(5-7)6-23-11(13)25-12(24)15(20,21)22/h1-3,7,11,23H,4-6H2.
What are the key properties of [6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate?
[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 371.25 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 156902790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).