methyl (2R)-2-methyl-3-[4-(trifluoromethyl)phenyl]azirine-2-carboxylate

C12H10F3NO2 — CID 134969410

IUPACmethyl (2R)-2-methyl-3-[4-(trifluoromethyl)phenyl]azirine-2-carboxylate
SMILESCOC(=O)[C@]1(C)N=C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H10F3NO2/c1-11(10(17)18-2)9(16-11)7-3-5-8(6-4-7)12(13,14)15/h3-6H,1-2H3/t11-/m1/s1
InChIKeyLTWAKKPXLPIEPU-LLVKDONJSA-N
MW257.21 g/mol
LogP2.44
Rot. Bonds2

About methyl (2R)-2-methyl-3-[4-(trifluoromethyl)phenyl]azirine-2-carboxylate

methyl (2R)-2-methyl-3-[4-(trifluoromethyl)phenyl]azirine-2-carboxylate (PubChem CID 134969410) has the molecular formula C12H10F3NO2 and a molecular weight of 257.21 g/mol. Its IUPAC name is methyl (2R)-2-methyl-3-[4-(trifluoromethyl)phenyl]azirine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-methyl-3-[4-(trifluoromethyl)phenyl]azirine-2-carboxylate
PubChem CID134969410
Molecular FormulaC12H10F3NO2
Molecular Weight257.21 g/mol
Exact Mass257.07
IUPAC Namemethyl (2R)-2-methyl-3-[4-(trifluoromethyl)phenyl]azirine-2-carboxylate
SMILESCOC(=O)[C@]1(C)N=C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H10F3NO2/c1-11(10(17)18-2)9(16-11)7-3-5-8(6-4-7)12(13,14)15/h3-6H,1-2H3/t11-/m1/s1
InChIKeyLTWAKKPXLPIEPU-LLVKDONJSA-N
XLogP2.44
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2-[(diphenylmethylidene)amino]-5,5,6,6,7,7,8,8,8-nonafluorooctanoate
CID 14369844
N-Benzhydrylidene-4-(trifluoromethyl)-L-phenylalanine tert-butyl ester
CID 10950488
ethyl 3-phenyl-2H-azirine-2-carboxylate
CID 570795
5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid ethyl ester
CID 11106816
Diethyl 5-[1-[4-(trifluoromethyl)phenyl]but-3-enyl]-3,4-dihydropyrrole-2,2-dicarboxylate
CID 101578706
methyl (2S)-3-phenyl-2-(2,2,2-trifluoroethylideneamino)propanoate
CID 122203371
4-Benzyl-4-trifluor-methyl-5(4h)-oxazolone
CID 129710283
tert-butyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrole-2-carboxylate
CID 138984102
methyl (2R,3R)-5-phenyl-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 139182424
Methyl 3-(2,4-dimethylphenyl)-2-fluoroazirine-2-carboxylate
CID 146169173
2-Methylpropyl 2-fluoro-3-phenylazirine-2-carboxylate
CID 146169314
Methyl 2-fluoro-3-phenylazirine-2-carboxylate
CID 146170098

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-methyl-3-[4-(trifluoromethyl)phenyl]azirine-2-carboxylate?
The IUPAC name of methyl (2R)-2-methyl-3-[4-(trifluoromethyl)phenyl]azirine-2-carboxylate (CID 134969410) is methyl (2R)-2-methyl-3-[4-(trifluoromethyl)phenyl]azirine-2-carboxylate.
What is the SMILES notation for methyl (2R)-2-methyl-3-[4-(trifluoromethyl)phenyl]azirine-2-carboxylate?
The canonical SMILES for methyl (2R)-2-methyl-3-[4-(trifluoromethyl)phenyl]azirine-2-carboxylate is COC(=O)[C@]1(C)N=C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (2R)-2-methyl-3-[4-(trifluoromethyl)phenyl]azirine-2-carboxylate?
The InChIKey is LTWAKKPXLPIEPU-LLVKDONJSA-N. The full InChI is InChI=1S/C12H10F3NO2/c1-11(10(17)18-2)9(16-11)7-3-5-8(6-4-7)12(13,14)15/h3-6H,1-2H3/t11-/m1/s1.
What are the key properties of methyl (2R)-2-methyl-3-[4-(trifluoromethyl)phenyl]azirine-2-carboxylate?
methyl (2R)-2-methyl-3-[4-(trifluoromethyl)phenyl]azirine-2-carboxylate has a molecular weight of 257.21 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-methyl-3-[4-(trifluoromethyl)phenyl]azirine-2-carboxylate is sourced from PubChem (CID 134969410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).