methyl 2-amino-5-ethynyl-4-(trifluoromethyl)benzoate;methyl 2-amino-4-(trifluoromethyl)-5-(2-trimethylsilylethynyl)benzoate

C25H24F6N2O4Si — CID 159666881

IUPACmethyl 2-amino-5-ethynyl-4-(trifluoromethyl)benzoate;methyl 2-amino-4-(trifluoromethyl)-5-(2-trimethylsilylethynyl)benzoate
SMILESC#Cc1cc(C(=O)OC)c(N)cc1C(F)(F)F.COC(=O)c1cc(C#C[Si](C)(C)C)c(C(F)(F)F)cc1N
InChIInChI=1S/C14H16F3NO2Si.C11H8F3NO2/c1-20-13(19)10-7-9(5-6-21(2,3)4)11(8-12(10)18)14(15,16)17;1-3-6-4-7(10(16)17-2)9(15)5-8(6)11(12,13)14/h7-8H,18H2,1-4H3;1,4-5H,15H2,2H3
InChIKeyMTNDJYPYJZGEEK-UHFFFAOYSA-N
MW558.55 g/mol
LogP5.36
Rot. Bonds2

About methyl 2-amino-5-ethynyl-4-(trifluoromethyl)benzoate;methyl 2-amino-4-(trifluoromethyl)-5-(2-trimethylsilylethynyl)benzoate

methyl 2-amino-5-ethynyl-4-(trifluoromethyl)benzoate;methyl 2-amino-4-(trifluoromethyl)-5-(2-trimethylsilylethynyl)benzoate (PubChem CID 159666881) has the molecular formula C25H24F6N2O4Si and a molecular weight of 558.55 g/mol. Its IUPAC name is methyl 2-amino-5-ethynyl-4-(trifluoromethyl)benzoate;methyl 2-amino-4-(trifluoromethyl)-5-(2-trimethylsilylethynyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-ethynyl-4-(trifluoromethyl)benzoate;methyl 2-amino-4-(trifluoromethyl)-5-(2-trimethylsilylethynyl)benzoate
PubChem CID159666881
Molecular FormulaC25H24F6N2O4Si
Molecular Weight558.55 g/mol
Exact Mass558.14
IUPAC Namemethyl 2-amino-5-ethynyl-4-(trifluoromethyl)benzoate;methyl 2-amino-4-(trifluoromethyl)-5-(2-trimethylsilylethynyl)benzoate
SMILESC#Cc1cc(C(=O)OC)c(N)cc1C(F)(F)F.COC(=O)c1cc(C#C[Si](C)(C)C)c(C(F)(F)F)cc1N
InChIInChI=1S/C14H16F3NO2Si.C11H8F3NO2/c1-20-13(19)10-7-9(5-6-21(2,3)4)11(8-12(10)18)14(15,16)17;1-3-6-4-7(10(16)17-2)9(15)5-8(6)11(12,13)14/h7-8H,18H2,1-4H3;1,4-5H,15H2,2H3
InChIKeyMTNDJYPYJZGEEK-UHFFFAOYSA-N
XLogP5.36
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.55
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-5-ethynyl-4-methylbenzoate
CID 58532876
methyl 4-amino-2-methoxy-5-(2-trimethylsilylethynyl)benzoate
CID 141367540
methyl 4-amino-5-methoxy-2-(trifluoromethyl)benzoate
CID 67254453
methyl 4-hydroxy-2-methyl-5-(2-trimethylsilylethynyl)benzoate
CID 154006056
methyl 2-amino-5-(4-aminophenyl)-4-(trifluoromethyl)benzoate
CID 67976976
methyl 2-amino-5-(4-cyanophenyl)-4-(trifluoromethyl)benzoate
CID 11965699
dimethyl 2-[1-[4-[1-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethyl]-2,5-bis(2-trimethylsilylethynyl)phenyl]ethylidene]-1,3-dithiole-4,5-dicarboxylate
CID 139123759
methyl 2-acetamido-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate
CID 158073078
5-acetyl-4-amino-2-(trifluoromethyl)benzonitrile
CID 171025887
methyl 4-amino-3-cyano-5-(2-trimethylsilylethynyl)benzoate
CID 90355976
ethyl 4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzoate
CID 58688773
methyl 4,5-dimethoxy-2-(trifluoromethyl)benzoate
CID 171032673

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-ethynyl-4-(trifluoromethyl)benzoate;methyl 2-amino-4-(trifluoromethyl)-5-(2-trimethylsilylethynyl)benzoate?
The IUPAC name of methyl 2-amino-5-ethynyl-4-(trifluoromethyl)benzoate;methyl 2-amino-4-(trifluoromethyl)-5-(2-trimethylsilylethynyl)benzoate (CID 159666881) is methyl 2-amino-5-ethynyl-4-(trifluoromethyl)benzoate;methyl 2-amino-4-(trifluoromethyl)-5-(2-trimethylsilylethynyl)benzoate.
What is the SMILES notation for methyl 2-amino-5-ethynyl-4-(trifluoromethyl)benzoate;methyl 2-amino-4-(trifluoromethyl)-5-(2-trimethylsilylethynyl)benzoate?
The canonical SMILES for methyl 2-amino-5-ethynyl-4-(trifluoromethyl)benzoate;methyl 2-amino-4-(trifluoromethyl)-5-(2-trimethylsilylethynyl)benzoate is C#Cc1cc(C(=O)OC)c(N)cc1C(F)(F)F.COC(=O)c1cc(C#C[Si](C)(C)C)c(C(F)(F)F)cc1N.
What is the InChIKey of methyl 2-amino-5-ethynyl-4-(trifluoromethyl)benzoate;methyl 2-amino-4-(trifluoromethyl)-5-(2-trimethylsilylethynyl)benzoate?
The InChIKey is MTNDJYPYJZGEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2Si.C11H8F3NO2/c1-20-13(19)10-7-9(5-6-21(2,3)4)11(8-12(10)18)14(15,16)17;1-3-6-4-7(10(16)17-2)9(15)5-8(6)11(12,13)14/h7-8H,18H2,1-4H3;1,4-5H,15H2,2H3.
What are the key properties of methyl 2-amino-5-ethynyl-4-(trifluoromethyl)benzoate;methyl 2-amino-4-(trifluoromethyl)-5-(2-trimethylsilylethynyl)benzoate?
methyl 2-amino-5-ethynyl-4-(trifluoromethyl)benzoate;methyl 2-amino-4-(trifluoromethyl)-5-(2-trimethylsilylethynyl)benzoate has a molecular weight of 558.55 g/mol, XLogP of 5.36, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-ethynyl-4-(trifluoromethyl)benzoate;methyl 2-amino-4-(trifluoromethyl)-5-(2-trimethylsilylethynyl)benzoate is sourced from PubChem (CID 159666881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).