propan-2-yl 4-[2-(trifluoromethyl)azirin-2-yl]benzoate

C13H12F3NO2 — CID 174196292

IUPACpropan-2-yl 4-[2-(trifluoromethyl)azirin-2-yl]benzoate
SMILESCC(C)OC(=O)c1ccc(C2(C(F)(F)F)C=N2)cc1
InChIInChI=1S/C13H12F3NO2/c1-8(2)19-11(18)9-3-5-10(6-4-9)12(7-17-12)13(14,15)16/h3-8H,1-2H3
InChIKeyZKPLGIUOGMCLGC-UHFFFAOYSA-N
MW271.24 g/mol
LogP3.09
Rot. Bonds3

About propan-2-yl 4-[2-(trifluoromethyl)azirin-2-yl]benzoate

propan-2-yl 4-[2-(trifluoromethyl)azirin-2-yl]benzoate (PubChem CID 174196292) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is propan-2-yl 4-[2-(trifluoromethyl)azirin-2-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[2-(trifluoromethyl)azirin-2-yl]benzoate
PubChem CID174196292
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Namepropan-2-yl 4-[2-(trifluoromethyl)azirin-2-yl]benzoate
SMILESCC(C)OC(=O)c1ccc(C2(C(F)(F)F)C=N2)cc1
InChIInChI=1S/C13H12F3NO2/c1-8(2)19-11(18)9-3-5-10(6-4-9)12(7-17-12)13(14,15)16/h3-8H,1-2H3
InChIKeyZKPLGIUOGMCLGC-UHFFFAOYSA-N
XLogP3.09
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 4-(1-amino-2,2,2-trifluoroethyl)benzoate hydrochloride
CID 75481304
Methyl 4-[5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzoate
CID 134960292
methyl 4-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]benzoate
CID 134966815
Methyl 4-(1-isocyanatocyclopropyl)benzoate
CID 46845971
[(2S)-1,1,1-trifluoropropan-2-yl] 4-carbamoylbenzoate
CID 97585536
methyl 4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoate
CID 58354005
ethyl 4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoate
CID 59400800
Methyl 4-(1-amino-2,2,2-trifluoroethyl)benzoate
CID 63896435
Methyl 4-(1-amino-4,4,4-trifluorobutyl)benzoate
CID 68243782
Methyl 4-(4,5-dihydro-1,3-oxazol-5-yl)-3,5-difluorobenzoate
CID 68351897
Ethyl 4-(2-fluoro-2-propan-2-yliminoethyl)benzoate
CID 70818879
Ethyl 4-(1-amino-2-fluoro-ethyl)benzoate
CID 70818896

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-(trifluoromethyl)azirin-2-yl]benzoate?
The IUPAC name of propan-2-yl 4-[2-(trifluoromethyl)azirin-2-yl]benzoate (CID 174196292) is propan-2-yl 4-[2-(trifluoromethyl)azirin-2-yl]benzoate.
What is the SMILES notation for propan-2-yl 4-[2-(trifluoromethyl)azirin-2-yl]benzoate?
The canonical SMILES for propan-2-yl 4-[2-(trifluoromethyl)azirin-2-yl]benzoate is CC(C)OC(=O)c1ccc(C2(C(F)(F)F)C=N2)cc1.
What is the InChIKey of propan-2-yl 4-[2-(trifluoromethyl)azirin-2-yl]benzoate?
The InChIKey is ZKPLGIUOGMCLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-8(2)19-11(18)9-3-5-10(6-4-9)12(7-17-12)13(14,15)16/h3-8H,1-2H3.
What are the key properties of propan-2-yl 4-[2-(trifluoromethyl)azirin-2-yl]benzoate?
propan-2-yl 4-[2-(trifluoromethyl)azirin-2-yl]benzoate has a molecular weight of 271.24 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[2-(trifluoromethyl)azirin-2-yl]benzoate is sourced from PubChem (CID 174196292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).