[2-(3-aminoanilino)-2-oxoethyl] 2,2,2-trifluoroacetate

C10H9F3N2O3 — CID 129217279

IUPAC[2-(3-aminoanilino)-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESNc1cccc(NC(=O)COC(=O)C(F)(F)F)c1
InChIInChI=1S/C10H9F3N2O3/c11-10(12,13)9(17)18-5-8(16)15-7-3-1-2-6(14)4-7/h1-4H,5,14H2,(H,15,16)
InChIKeySYRDMDJVFLPGAP-UHFFFAOYSA-N
MW262.19 g/mol
LogP1.31
Rot. Bonds3

About [2-(3-aminoanilino)-2-oxoethyl] 2,2,2-trifluoroacetate

[2-(3-aminoanilino)-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 129217279) has the molecular formula C10H9F3N2O3 and a molecular weight of 262.19 g/mol. Its IUPAC name is [2-(3-aminoanilino)-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(3-aminoanilino)-2-oxoethyl] 2,2,2-trifluoroacetate
PubChem CID129217279
Molecular FormulaC10H9F3N2O3
Molecular Weight262.19 g/mol
Exact Mass262.06
IUPAC Name[2-(3-aminoanilino)-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESNc1cccc(NC(=O)COC(=O)C(F)(F)F)c1
InChIInChI=1S/C10H9F3N2O3/c11-10(12,13)9(17)18-5-8(16)15-7-3-1-2-6(14)4-7/h1-4H,5,14H2,(H,15,16)
InChIKeySYRDMDJVFLPGAP-UHFFFAOYSA-N
XLogP1.31
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminophenyl)-2-methoxyacetamide
CID 11137720
N-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 28995366
methyl 4-(3-aminoanilino)-2,2-dimethyl-4-oxobutanoate
CID 13456459
tert-butyl 2-[2-(3-aminoanilino)-2-oxoethyl]sulfanylacetate
CID 116686812
N-(3-aminophenyl)-2-naphthalen-2-yloxyacetamide
CID 16788601
N-(3-aminophenyl)-2-(3-methylphenoxy)acetamide
CID 16789843
[2-(3-iodoanilino)-2-oxoethyl] 2,2-dimethylpropanoate
CID 23939818
N-(3-aminophenyl)-2-(2,3,6-trimethylphenoxy)acetamide
CID 43345548
N-(3-aminophenyl)-2-(4-bromo-3,5-dimethylphenoxy)acetamide
CID 107722743
[2-[3-[4-[2-[(4,4-dimethylcyclohexyl)amino]ethoxy]phenyl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate
CID 68603891
N-(3-aminophenyl)-2-(2-hydroxyphenyl)acetamide
CID 80744377
N-(3-aminophenyl)-2-(3,4-dimethylcyclohexyl)oxyacetamide
CID 64745889

Frequently Asked Questions

What is the IUPAC name of [2-(3-aminoanilino)-2-oxoethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(3-aminoanilino)-2-oxoethyl] 2,2,2-trifluoroacetate (CID 129217279) is [2-(3-aminoanilino)-2-oxoethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(3-aminoanilino)-2-oxoethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(3-aminoanilino)-2-oxoethyl] 2,2,2-trifluoroacetate is Nc1cccc(NC(=O)COC(=O)C(F)(F)F)c1.
What is the InChIKey of [2-(3-aminoanilino)-2-oxoethyl] 2,2,2-trifluoroacetate?
The InChIKey is SYRDMDJVFLPGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O3/c11-10(12,13)9(17)18-5-8(16)15-7-3-1-2-6(14)4-7/h1-4H,5,14H2,(H,15,16).
What are the key properties of [2-(3-aminoanilino)-2-oxoethyl] 2,2,2-trifluoroacetate?
[2-(3-aminoanilino)-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 262.19 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-aminoanilino)-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 129217279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).