(6-phenyl-2-azaspiro[3.3]hept-6-en-3-yl) 2,2,2-trifluoroacetate

C14H12F3NO2 — CID 146220546

IUPAC(6-phenyl-2-azaspiro[3.3]hept-6-en-3-yl) 2,2,2-trifluoroacetate
SMILESO=C(OC1NCC12C=C(c1ccccc1)C2)C(F)(F)F
InChIInChI=1S/C14H12F3NO2/c15-14(16,17)12(19)20-11-13(8-18-11)6-10(7-13)9-4-2-1-3-5-9/h1-6,11,18H,7-8H2
InChIKeyQWOFPCTTWHVGMT-UHFFFAOYSA-N
MW283.25 g/mol
LogP2.49
Rot. Bonds2

About (6-phenyl-2-azaspiro[3.3]hept-6-en-3-yl) 2,2,2-trifluoroacetate

(6-phenyl-2-azaspiro[3.3]hept-6-en-3-yl) 2,2,2-trifluoroacetate (PubChem CID 146220546) has the molecular formula C14H12F3NO2 and a molecular weight of 283.25 g/mol. Its IUPAC name is (6-phenyl-2-azaspiro[3.3]hept-6-en-3-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(6-phenyl-2-azaspiro[3.3]hept-6-en-3-yl) 2,2,2-trifluoroacetate
PubChem CID146220546
Molecular FormulaC14H12F3NO2
Molecular Weight283.25 g/mol
Exact Mass283.08
IUPAC Name(6-phenyl-2-azaspiro[3.3]hept-6-en-3-yl) 2,2,2-trifluoroacetate
SMILESO=C(OC1NCC12C=C(c1ccccc1)C2)C(F)(F)F
InChIInChI=1S/C14H12F3NO2/c15-14(16,17)12(19)20-11-13(8-18-11)6-10(7-13)9-4-2-1-3-5-9/h1-6,11,18H,7-8H2
InChIKeyQWOFPCTTWHVGMT-UHFFFAOYSA-N
XLogP2.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R)-1-amino-2-benzyl-3-fluoro-2-(fluoromethyl)propyl] 2,2,2-trifluoroacetate
CID 71283768
6-Phenyl-2-azaspiro[3.3]hept-6-ene;2,2,2-trifluoroacetic acid
CID 146220544
[6-[(2-Chloro-4-fluorophenyl)methyl]-2-azaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate
CID 153591868
[6-[(2,4-Difluorophenyl)methyl]-2-azaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate
CID 153591872
[6-[[2-Fluoro-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate
CID 153591904
[6-[[2-Fluoro-6-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate
CID 153591909
[6-(4-Bromophenyl)-2-azaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate
CID 153591916
[6-[(2,6-Difluorophenyl)methyl]-2-azaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate
CID 153591923
[6-[2-Fluoro-4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptan-3-yl] 2,2,2-trifluoroacetate
CID 156902790
[6-[2-Methyl-3-(trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-en-3-yl] 2,2,2-trifluoroacetate
CID 163218591
[6-(4-Propan-2-ylphenyl)-2-azaspiro[3.4]octan-3-yl] 2,2,2-trifluoroacetate
CID 163218620
[6-[4-(Trifluoromethyl)phenyl]-2-azaspiro[3.4]oct-5-en-3-yl] 2,2,2-trifluoroacetate
CID 171092942

Frequently Asked Questions

What is the IUPAC name of (6-phenyl-2-azaspiro[3.3]hept-6-en-3-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (6-phenyl-2-azaspiro[3.3]hept-6-en-3-yl) 2,2,2-trifluoroacetate (CID 146220546) is (6-phenyl-2-azaspiro[3.3]hept-6-en-3-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (6-phenyl-2-azaspiro[3.3]hept-6-en-3-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (6-phenyl-2-azaspiro[3.3]hept-6-en-3-yl) 2,2,2-trifluoroacetate is O=C(OC1NCC12C=C(c1ccccc1)C2)C(F)(F)F.
What is the InChIKey of (6-phenyl-2-azaspiro[3.3]hept-6-en-3-yl) 2,2,2-trifluoroacetate?
The InChIKey is QWOFPCTTWHVGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2/c15-14(16,17)12(19)20-11-13(8-18-11)6-10(7-13)9-4-2-1-3-5-9/h1-6,11,18H,7-8H2.
What are the key properties of (6-phenyl-2-azaspiro[3.3]hept-6-en-3-yl) 2,2,2-trifluoroacetate?
(6-phenyl-2-azaspiro[3.3]hept-6-en-3-yl) 2,2,2-trifluoroacetate has a molecular weight of 283.25 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-phenyl-2-azaspiro[3.3]hept-6-en-3-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 146220546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).