methyl 3-(2,4-dimethylphenyl)-2-fluoroazirine-2-carboxylate

C12H12FNO2 — CID 146169173

IUPACmethyl 3-(2,4-dimethylphenyl)-2-fluoroazirine-2-carboxylate
SMILESCOC(=O)C1(F)N=C1c1ccc(C)cc1C
InChIInChI=1S/C12H12FNO2/c1-7-4-5-9(8(2)6-7)10-12(13,14-10)11(15)16-3/h4-6H,1-3H3
InChIKeyHCTCQJGMMYPTIV-UHFFFAOYSA-N
MW221.23 g/mol
LogP1.94
Rot. Bonds2

About methyl 3-(2,4-dimethylphenyl)-2-fluoroazirine-2-carboxylate

methyl 3-(2,4-dimethylphenyl)-2-fluoroazirine-2-carboxylate (PubChem CID 146169173) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is methyl 3-(2,4-dimethylphenyl)-2-fluoroazirine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,4-dimethylphenyl)-2-fluoroazirine-2-carboxylate
PubChem CID146169173
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Namemethyl 3-(2,4-dimethylphenyl)-2-fluoroazirine-2-carboxylate
SMILESCOC(=O)C1(F)N=C1c1ccc(C)cc1C
InChIInChI=1S/C12H12FNO2/c1-7-4-5-9(8(2)6-7)10-12(13,14-10)11(15)16-3/h4-6H,1-3H3
InChIKeyHCTCQJGMMYPTIV-UHFFFAOYSA-N
XLogP1.94
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-methyl-3-[4-(trifluoromethyl)phenyl]azirine-2-carboxylate
CID 134969410
2-Methylpropyl 2-fluoro-3-phenylazirine-2-carboxylate
CID 146169314
Methyl 2-fluoro-3-phenylazirine-2-carboxylate
CID 146170098
Methyl 2-fluoro-3-(4-methylphenyl)azirine-2-carboxylate
CID 146170099
Methyl 3-(4-tert-butylphenyl)-2-fluoroazirine-2-carboxylate
CID 146170148
2H-Azirine-2-carboxylic acid, 3-phenyl-, methyl ester
CID 431243
Methyl 3,4-dihydroisoquinoline-3-carboxylate
CID 135011001
methyl (2S)-5-(4-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 11816888
(2R)-5-(3-fluoro-phenyl)-3,4-dihydro-2H-pyrrole-2-carboxylic acid methyl ester
CID 69472271
methyl (RS)-2-(4-fluorophenyl)-1-pyrroline-5-carboxylate
CID 73115471
2-Isopropyl-3-phenyl-2H-azirine-2-carboxylic acid 2,2,2-trifluoroethyl ester
CID 89600813
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2-fluoro-4,6-dimethylphenyl)propanoate
CID 134583900

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,4-dimethylphenyl)-2-fluoroazirine-2-carboxylate?
The IUPAC name of methyl 3-(2,4-dimethylphenyl)-2-fluoroazirine-2-carboxylate (CID 146169173) is methyl 3-(2,4-dimethylphenyl)-2-fluoroazirine-2-carboxylate.
What is the SMILES notation for methyl 3-(2,4-dimethylphenyl)-2-fluoroazirine-2-carboxylate?
The canonical SMILES for methyl 3-(2,4-dimethylphenyl)-2-fluoroazirine-2-carboxylate is COC(=O)C1(F)N=C1c1ccc(C)cc1C.
What is the InChIKey of methyl 3-(2,4-dimethylphenyl)-2-fluoroazirine-2-carboxylate?
The InChIKey is HCTCQJGMMYPTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-7-4-5-9(8(2)6-7)10-12(13,14-10)11(15)16-3/h4-6H,1-3H3.
What are the key properties of methyl 3-(2,4-dimethylphenyl)-2-fluoroazirine-2-carboxylate?
methyl 3-(2,4-dimethylphenyl)-2-fluoroazirine-2-carboxylate has a molecular weight of 221.23 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,4-dimethylphenyl)-2-fluoroazirine-2-carboxylate is sourced from PubChem (CID 146169173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).