N-(3,4-dihydroxyphenyl)-2,2,2-trifluoroacetamide

C8H6F3NO3 — CID 165348119

IUPACN-(3,4-dihydroxyphenyl)-2,2,2-trifluoroacetamide
SMILESO=C(Nc1ccc(O)c(O)c1)C(F)(F)F
InChIInChI=1S/C8H6F3NO3/c9-8(10,11)7(15)12-4-1-2-5(13)6(14)3-4/h1-3,13-14H,(H,12,15)
InChIKeyLMWLDZBNPIYFCN-UHFFFAOYSA-N
MW221.13 g/mol
LogP1.60
Rot. Bonds1

About N-(3,4-dihydroxyphenyl)-2,2,2-trifluoroacetamide

N-(3,4-dihydroxyphenyl)-2,2,2-trifluoroacetamide (PubChem CID 165348119) has the molecular formula C8H6F3NO3 and a molecular weight of 221.13 g/mol. Its IUPAC name is N-(3,4-dihydroxyphenyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(3,4-dihydroxyphenyl)-2,2,2-trifluoroacetamide
PubChem CID165348119
Molecular FormulaC8H6F3NO3
Molecular Weight221.13 g/mol
Exact Mass221.03
IUPAC NameN-(3,4-dihydroxyphenyl)-2,2,2-trifluoroacetamide
SMILESO=C(Nc1ccc(O)c(O)c1)C(F)(F)F
InChIInChI=1S/C8H6F3NO3/c9-8(10,11)7(15)12-4-1-2-5(13)6(14)3-4/h1-3,13-14H,(H,12,15)
InChIKeyLMWLDZBNPIYFCN-UHFFFAOYSA-N
XLogP1.60
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.13
LogP ≤ 51.60
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'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydroxyphenyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(3,4-dihydroxyphenyl)-2,2,2-trifluoroacetamide (CID 165348119) is N-(3,4-dihydroxyphenyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(3,4-dihydroxyphenyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(3,4-dihydroxyphenyl)-2,2,2-trifluoroacetamide is O=C(Nc1ccc(O)c(O)c1)C(F)(F)F.
What is the InChIKey of N-(3,4-dihydroxyphenyl)-2,2,2-trifluoroacetamide?
The InChIKey is LMWLDZBNPIYFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO3/c9-8(10,11)7(15)12-4-1-2-5(13)6(14)3-4/h1-3,13-14H,(H,12,15).
What are the key properties of N-(3,4-dihydroxyphenyl)-2,2,2-trifluoroacetamide?
N-(3,4-dihydroxyphenyl)-2,2,2-trifluoroacetamide has a molecular weight of 221.13 g/mol, XLogP of 1.60, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydroxyphenyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 165348119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).