2-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]benzoic acid

C11H10F3NO4 — CID 61170982

IUPAC2-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]benzoic acid
SMILESCN(C(=O)OCC(F)(F)F)c1ccccc1C(=O)O
InChIInChI=1S/C11H10F3NO4/c1-15(10(18)19-6-11(12,13)14)8-5-3-2-4-7(8)9(16)17/h2-5H,6H2,1H3,(H,16,17)
InChIKeyPITOAIYWDRXZPB-UHFFFAOYSA-N
MW277.20 g/mol
LogP2.52
Rot. Bonds3

About 2-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]benzoic acid

2-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]benzoic acid (PubChem CID 61170982) has the molecular formula C11H10F3NO4 and a molecular weight of 277.20 g/mol. Its IUPAC name is 2-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]benzoic acid
PubChem CID61170982
Molecular FormulaC11H10F3NO4
Molecular Weight277.20 g/mol
Exact Mass277.06
IUPAC Name2-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]benzoic acid
SMILESCN(C(=O)OCC(F)(F)F)c1ccccc1C(=O)O
InChIInChI=1S/C11H10F3NO4/c1-15(10(18)19-6-11(12,13)14)8-5-3-2-4-7(8)9(16)17/h2-5H,6H2,1H3,(H,16,17)
InChIKeyPITOAIYWDRXZPB-UHFFFAOYSA-N
XLogP2.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[acetyl(methyl)amino]-N-(2,2,2-trifluoroethoxy)benzamide
CID 81340040
2-[carboxy(methyl)amino]benzoic acid
CID 54515351
2,2,2-trifluoroethyl N-benzyl-N-methylcarbamate
CID 65173330
2-[(3-amino-3-methylbutanoyl)-methylamino]benzoic acid
CID 64677769
2-[methyl(2-methylpropanoyl)amino]benzoic acid
CID 16770720
ethyl N-(2-carbamoylphenyl)-N-methylcarbamate
CID 174425529
chloro 2-[ethoxycarbonyl(methyl)amino]benzoate
CID 174373388
2-[(2,2-difluoroacetyl)-methylamino]benzoic acid
CID 103513102
2-[2,2-dimethylbutanoyl(methyl)amino]benzoic acid
CID 55102859
2-[(2-aminobenzoyl)-methylamino]benzoic acid
CID 12819851
N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide
CID 103211661
2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 61169225

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]benzoic acid?
The IUPAC name of 2-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]benzoic acid (CID 61170982) is 2-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]benzoic acid.
What is the SMILES notation for 2-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]benzoic acid?
The canonical SMILES for 2-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]benzoic acid is CN(C(=O)OCC(F)(F)F)c1ccccc1C(=O)O.
What is the InChIKey of 2-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]benzoic acid?
The InChIKey is PITOAIYWDRXZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO4/c1-15(10(18)19-6-11(12,13)14)8-5-3-2-4-7(8)9(16)17/h2-5H,6H2,1H3,(H,16,17).
What are the key properties of 2-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]benzoic acid?
2-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]benzoic acid has a molecular weight of 277.20 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]benzoic acid is sourced from PubChem (CID 61170982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).