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

C16H14F3NO3 — CID 78796629

IUPACN-[2-(3,4-dihydroxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCCc1ccc(O)c(O)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H14F3NO3/c17-16(18,19)12-3-1-2-11(9-12)15(23)20-7-6-10-4-5-13(21)14(22)8-10/h1-5,8-9,21-22H,6-7H2,(H,20,23)
InChIKeyOQXUMYZYFWBBJZ-UHFFFAOYSA-N
MW325.29 g/mol
LogP3.09
Rot. Bonds4

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

N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 78796629) has the molecular formula C16H14F3NO3 and a molecular weight of 325.29 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
PubChem CID78796629
Molecular FormulaC16H14F3NO3
Molecular Weight325.29 g/mol
Exact Mass325.09
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCCc1ccc(O)c(O)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H14F3NO3/c17-16(18,19)12-3-1-2-11(9-12)15(23)20-7-6-10-4-5-13(21)14(22)8-10/h1-5,8-9,21-22H,6-7H2,(H,20,23)
InChIKeyOQXUMYZYFWBBJZ-UHFFFAOYSA-N
XLogP3.09
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.09
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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Related Compounds

N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 78796880
N-[2-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 9051893
N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 4142764
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methylbenzamide
CID 78796412
N-[2-(3-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 155530519
N-(2-bromoethyl)-3-(trifluoromethyl)benzamide
CID 3500236
N-[2-(3,4-dihydroxyphenyl)ethyl]-3,5-difluorobenzamide
CID 78796775
N-(2-sulfamoylethyl)-3-(trifluoromethyl)benzamide
CID 61068183
N-(2-methoxyethyl)-3-(trifluoromethyl)benzamide
CID 17217262
3-[4-(hydroxycarbamoyl)phenyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 91058519
3-(trifluoromethyl)-N-[[3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 4076220
N-(3-hydroxy-3-methylbutyl)-3-(trifluoromethyl)benzamide
CID 91445268

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(trifluoromethyl)benzamide (CID 78796629) is N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(trifluoromethyl)benzamide is O=C(NCCc1ccc(O)c(O)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is OQXUMYZYFWBBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO3/c17-16(18,19)12-3-1-2-11(9-12)15(23)20-7-6-10-4-5-13(21)14(22)8-10/h1-5,8-9,21-22H,6-7H2,(H,20,23).
What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(trifluoromethyl)benzamide?
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 325.29 g/mol, XLogP of 3.09, 4 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]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 78796629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).