[2-[cyanomethyl(methyl)carbamoyl]-5-methoxyphenyl] trifluoromethanesulfonate

C12H11F3N2O5S — CID 58828520

IUPAC[2-[cyanomethyl(methyl)carbamoyl]-5-methoxyphenyl] trifluoromethanesulfonate
SMILESCOc1ccc(C(=O)N(C)CC#N)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C12H11F3N2O5S/c1-17(6-5-16)11(18)9-4-3-8(21-2)7-10(9)22-23(19,20)12(13,14)15/h3-4,7H,6H2,1-2H3
InChIKeyPSZCDBABKYNMBL-UHFFFAOYSA-N
MW352.29 g/mol
LogP1.52
Rot. Bonds5

About [2-[cyanomethyl(methyl)carbamoyl]-5-methoxyphenyl] trifluoromethanesulfonate

[2-[cyanomethyl(methyl)carbamoyl]-5-methoxyphenyl] trifluoromethanesulfonate (PubChem CID 58828520) has the molecular formula C12H11F3N2O5S and a molecular weight of 352.29 g/mol. Its IUPAC name is [2-[cyanomethyl(methyl)carbamoyl]-5-methoxyphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[cyanomethyl(methyl)carbamoyl]-5-methoxyphenyl] trifluoromethanesulfonate
PubChem CID58828520
Molecular FormulaC12H11F3N2O5S
Molecular Weight352.29 g/mol
Exact Mass352.03
IUPAC Name[2-[cyanomethyl(methyl)carbamoyl]-5-methoxyphenyl] trifluoromethanesulfonate
SMILESCOc1ccc(C(=O)N(C)CC#N)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C12H11F3N2O5S/c1-17(6-5-16)11(18)9-4-3-8(21-2)7-10(9)22-23(19,20)12(13,14)15/h3-4,7H,6H2,1-2H3
InChIKeyPSZCDBABKYNMBL-UHFFFAOYSA-N
XLogP1.52
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxy-N-methylbenzamide
CID 18111734
[4-methoxy-2-(trimethyl-λ4-sulfanyl)phenyl] trifluoromethanesulfonate
CID 134505136
2-cyano-N-[(2,4-dimethoxyphenyl)methyl]-N,2-dimethylpropanamide
CID 47230621
N-(cyanomethyl)-2,3,4-trifluoro-N-methylbenzamide
CID 79017323
[2-(dimethylphosphorylmethyl)-4-methoxyphenyl] trifluoromethanesulfonate
CID 157202526
2-chloro-N-(cyanomethyl)-5-hydroxy-N-methylbenzamide
CID 106500987
2-bromo-N,N-bis(cyanomethyl)-5-methoxybenzamide
CID 60659165
2-fluoro-4-methoxyphenol;(2-fluoro-4-methoxyphenyl) trifluoromethanesulfonate
CID 86589678
methyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate
CID 10739136
2-amino-N-(2-cyanoethyl)-5-methoxy-N-methylbenzamide
CID 54878508
2,4-dimethoxy-N,N-di(propan-2-yl)benzamide
CID 801007
(3,5-dimethoxyphenyl) N-(cyanomethyl)-N-methylcarbamate
CID 116819828

Frequently Asked Questions

What is the IUPAC name of [2-[cyanomethyl(methyl)carbamoyl]-5-methoxyphenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[cyanomethyl(methyl)carbamoyl]-5-methoxyphenyl] trifluoromethanesulfonate (CID 58828520) is [2-[cyanomethyl(methyl)carbamoyl]-5-methoxyphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[cyanomethyl(methyl)carbamoyl]-5-methoxyphenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[cyanomethyl(methyl)carbamoyl]-5-methoxyphenyl] trifluoromethanesulfonate is COc1ccc(C(=O)N(C)CC#N)c(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of [2-[cyanomethyl(methyl)carbamoyl]-5-methoxyphenyl] trifluoromethanesulfonate?
The InChIKey is PSZCDBABKYNMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O5S/c1-17(6-5-16)11(18)9-4-3-8(21-2)7-10(9)22-23(19,20)12(13,14)15/h3-4,7H,6H2,1-2H3.
What are the key properties of [2-[cyanomethyl(methyl)carbamoyl]-5-methoxyphenyl] trifluoromethanesulfonate?
[2-[cyanomethyl(methyl)carbamoyl]-5-methoxyphenyl] trifluoromethanesulfonate has a molecular weight of 352.29 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyanomethyl(methyl)carbamoyl]-5-methoxyphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 58828520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).