N-[2-(3,4-dihydroxyphenyl)ethyl]-2,2,2-trifluoroacetamide

C10H10F3NO3 — CID 2324670

IUPACN-[2-(3,4-dihydroxyphenyl)ethyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCCc1ccc(O)c(O)c1)C(F)(F)F
InChIInChI=1S/C10H10F3NO3/c11-10(12,13)9(17)14-4-3-6-1-2-7(15)8(16)5-6/h1-2,5,15-16H,3-4H2,(H,14,17)
InChIKeyJJYLBMVSKRNRPC-UHFFFAOYSA-N
MW249.19 g/mol
LogP1.32
Rot. Bonds3

About N-[2-(3,4-dihydroxyphenyl)ethyl]-2,2,2-trifluoroacetamide

N-[2-(3,4-dihydroxyphenyl)ethyl]-2,2,2-trifluoroacetamide (PubChem CID 2324670) has the molecular formula C10H10F3NO3 and a molecular weight of 249.19 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)ethyl]-2,2,2-trifluoroacetamide
PubChem CID2324670
Molecular FormulaC10H10F3NO3
Molecular Weight249.19 g/mol
Exact Mass249.06
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCCc1ccc(O)c(O)c1)C(F)(F)F
InChIInChI=1S/C10H10F3NO3/c11-10(12,13)9(17)14-4-3-6-1-2-7(15)8(16)5-6/h1-2,5,15-16H,3-4H2,(H,14,17)
InChIKeyJJYLBMVSKRNRPC-UHFFFAOYSA-N
XLogP1.32
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-2,2,2-trifluoroacetamide (CID 2324670) is N-[2-(3,4-dihydroxyphenyl)ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]-2,2,2-trifluoroacetamide is O=C(NCCc1ccc(O)c(O)c1)C(F)(F)F.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is JJYLBMVSKRNRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3/c11-10(12,13)9(17)14-4-3-6-1-2-7(15)8(16)5-6/h1-2,5,15-16H,3-4H2,(H,14,17).
What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]-2,2,2-trifluoroacetamide?
N-[2-(3,4-dihydroxyphenyl)ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 249.19 g/mol, XLogP of 1.32, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydroxyphenyl)ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 2324670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).