[5-amino-2-(deuteriomethylcarbamoyl)phenyl] 2,2,2-trifluoroacetate

C10H9F3N2O3 — CID 156631794

IUPAC[5-amino-2-(deuteriomethylcarbamoyl)phenyl] 2,2,2-trifluoroacetate
SMILES[2H]CNC(=O)c1ccc(N)cc1OC(=O)C(F)(F)F
InChIInChI=1S/C10H9F3N2O3/c1-15-8(16)6-3-2-5(14)4-7(6)18-9(17)10(11,12)13/h2-4H,14H2,1H3,(H,15,16)/i1D
InChIKeyIRWFOFNFVGSTSQ-MICDWDOJSA-N
MW263.19 g/mol
LogP1.10
Rot. Bonds3

About [5-amino-2-(deuteriomethylcarbamoyl)phenyl] 2,2,2-trifluoroacetate

[5-amino-2-(deuteriomethylcarbamoyl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 156631794) has the molecular formula C10H9F3N2O3 and a molecular weight of 263.19 g/mol. Its IUPAC name is [5-amino-2-(deuteriomethylcarbamoyl)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-amino-2-(deuteriomethylcarbamoyl)phenyl] 2,2,2-trifluoroacetate
PubChem CID156631794
Molecular FormulaC10H9F3N2O3
Molecular Weight263.19 g/mol
Exact Mass263.06
IUPAC Name[5-amino-2-(deuteriomethylcarbamoyl)phenyl] 2,2,2-trifluoroacetate
SMILES[2H]CNC(=O)c1ccc(N)cc1OC(=O)C(F)(F)F
InChIInChI=1S/C10H9F3N2O3/c1-15-8(16)6-3-2-5(14)4-7(6)18-9(17)10(11,12)13/h2-4H,14H2,1H3,(H,15,16)/i1D
InChIKeyIRWFOFNFVGSTSQ-MICDWDOJSA-N
XLogP1.10
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.19
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-methylbenzamide
CID 102721635
[2,5-dimethyl-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
CID 2752900
[5-(2-aminoethyl)-2-[[4-(3-aminopropyl)phenyl]carbamoyl]phenyl] 2,2,2-trifluoroacetate
CID 165118503
[5-ethoxy-2-[2-(methylamino)ethylcarbamoyl]phenyl] 2,2,2-trifluoroacetate
CID 140543066
4-amino-2-(3-fluoro-4-methylphenoxy)-N-methylbenzamide
CID 107168498
4-amino-2-(3-oxobutanoyloxy)benzoic acid
CID 70599110
4-amino-2-[2-(3-methoxypropoxy)ethoxy]-N-methylbenzamide
CID 103176833
4-amino-2-(3,4-dimethylcyclohexyl)oxy-N-methylbenzamide
CID 64746879
4-amino-2-[2-[di(propan-2-yl)amino]ethoxy]-N-methylbenzamide
CID 115505387
3-[(4-amino-2-methoxybenzoyl)amino]-2,2,3-trimethylbutanoic acid
CID 107207865
2-[(4-amino-2-methoxybenzoyl)amino]acetic acid
CID 107207731
[4-benzoyl-3-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
CID 91703647

Frequently Asked Questions

What is the IUPAC name of [5-amino-2-(deuteriomethylcarbamoyl)phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [5-amino-2-(deuteriomethylcarbamoyl)phenyl] 2,2,2-trifluoroacetate (CID 156631794) is [5-amino-2-(deuteriomethylcarbamoyl)phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-amino-2-(deuteriomethylcarbamoyl)phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [5-amino-2-(deuteriomethylcarbamoyl)phenyl] 2,2,2-trifluoroacetate is [2H]CNC(=O)c1ccc(N)cc1OC(=O)C(F)(F)F.
What is the InChIKey of [5-amino-2-(deuteriomethylcarbamoyl)phenyl] 2,2,2-trifluoroacetate?
The InChIKey is IRWFOFNFVGSTSQ-MICDWDOJSA-N. The full InChI is InChI=1S/C10H9F3N2O3/c1-15-8(16)6-3-2-5(14)4-7(6)18-9(17)10(11,12)13/h2-4H,14H2,1H3,(H,15,16)/i1D.
What are the key properties of [5-amino-2-(deuteriomethylcarbamoyl)phenyl] 2,2,2-trifluoroacetate?
[5-amino-2-(deuteriomethylcarbamoyl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 263.19 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-2-(deuteriomethylcarbamoyl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 156631794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).