methyl 2-[[N-(cyanomethyl)-2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate

C20H18F4N2O2S — CID 170693441

IUPACmethyl 2-[[N-(cyanomethyl)-2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN(CC#N)c1cc(SCC(F)(F)F)c(C)cc1F
InChIInChI=1S/C20H18F4N2O2S/c1-13-9-16(21)17(10-18(13)29-12-20(22,23)24)26(8-7-25)11-14-5-3-4-6-15(14)19(27)28-2/h3-6,9-10H,8,11-12H2,1-2H3
InChIKeyMBXYYHOEYJDCTB-UHFFFAOYSA-N
MW426.44 g/mol
LogP5.11
Rot. Bonds7

About methyl 2-[[N-(cyanomethyl)-2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate

methyl 2-[[N-(cyanomethyl)-2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate (PubChem CID 170693441) has the molecular formula C20H18F4N2O2S and a molecular weight of 426.44 g/mol. Its IUPAC name is methyl 2-[[N-(cyanomethyl)-2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[N-(cyanomethyl)-2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate
PubChem CID170693441
Molecular FormulaC20H18F4N2O2S
Molecular Weight426.44 g/mol
Exact Mass426.10
IUPAC Namemethyl 2-[[N-(cyanomethyl)-2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN(CC#N)c1cc(SCC(F)(F)F)c(C)cc1F
InChIInChI=1S/C20H18F4N2O2S/c1-13-9-16(21)17(10-18(13)29-12-20(22,23)24)26(8-7-25)11-14-5-3-4-6-15(14)19(27)28-2/h3-6,9-10H,8,11-12H2,1-2H3
InChIKeyMBXYYHOEYJDCTB-UHFFFAOYSA-N
XLogP5.11
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.44
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze methyl 2-[[N-(cyanomethyl)-2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate with MolForge

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Related Compounds

methyl 2-[[[2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]acetyl]amino]methyl]benzoate
CID 170693447
methyl 2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzoate
CID 82968950
methyl 2-[(N-(2-methoxy-2-oxoethyl)-2-methylanilino)methyl]benzoate
CID 20667410
1,3-diamino-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methylphenyl)urea
CID 144760462
methyl 2-[[2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]acetyl]amino]benzoate
CID 43048401
methyl 2-[(4,4,4-trifluorobutan-2-ylamino)methyl]benzoate
CID 113472107
3-[3-chloro-N-[(2-methoxycarbonylphenyl)methyl]-4-methylanilino]propanoic acid
CID 43831223
3-[3-fluoro-N-[(2-methoxycarbonylphenyl)methyl]anilino]propanoic acid
CID 43831189
methyl 2-[(2-amino-3-methylphenyl)sulfanylmethyl]benzoate
CID 82975620
ethyl N-[[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methylsulfanyl]carbamate
CID 165389631
[(2S)-1-(2-methoxycarbonylphenyl)propan-2-yl]carbamic acid
CID 67083581
methyl 2-[(3-fluoro-N-methylanilino)methyl]benzoate
CID 82969804

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[N-(cyanomethyl)-2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate?
The IUPAC name of methyl 2-[[N-(cyanomethyl)-2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate (CID 170693441) is methyl 2-[[N-(cyanomethyl)-2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate.
What is the SMILES notation for methyl 2-[[N-(cyanomethyl)-2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate?
The canonical SMILES for methyl 2-[[N-(cyanomethyl)-2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate is COC(=O)c1ccccc1CN(CC#N)c1cc(SCC(F)(F)F)c(C)cc1F.
What is the InChIKey of methyl 2-[[N-(cyanomethyl)-2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate?
The InChIKey is MBXYYHOEYJDCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N2O2S/c1-13-9-16(21)17(10-18(13)29-12-20(22,23)24)26(8-7-25)11-14-5-3-4-6-15(14)19(27)28-2/h3-6,9-10H,8,11-12H2,1-2H3.
What are the key properties of methyl 2-[[N-(cyanomethyl)-2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate?
methyl 2-[[N-(cyanomethyl)-2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate has a molecular weight of 426.44 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[N-(cyanomethyl)-2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate is sourced from PubChem (CID 170693441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).