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

C16H14F3NO3 — CID 78796628

IUPACN-[2-(3,4-dihydroxyphenyl)ethyl]-4-(trifluoromethyl)benzamide
SMILESO=C(NCCc1ccc(O)c(O)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO3/c17-16(18,19)12-4-2-11(3-5-12)15(23)20-8-7-10-1-6-13(21)14(22)9-10/h1-6,9,21-22H,7-8H2,(H,20,23)
InChIKeySONCWXSXDAEGQW-UHFFFAOYSA-N
MW325.29 g/mol
LogP3.09
Rot. Bonds4

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

N-[2-(3,4-dihydroxyphenyl)ethyl]-4-(trifluoromethyl)benzamide (PubChem CID 78796628) has the molecular formula C16H14F3NO3 and a molecular weight of 325.29 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)ethyl]-4-(trifluoromethyl)benzamide
PubChem CID78796628
Molecular FormulaC16H14F3NO3
Molecular Weight325.29 g/mol
Exact Mass325.09
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]-4-(trifluoromethyl)benzamide
SMILESO=C(NCCc1ccc(O)c(O)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO3/c17-16(18,19)12-4-2-11(3-5-12)15(23)20-8-7-10-1-6-13(21)14(22)9-10/h1-6,9,21-22H,7-8H2,(H,20,23)
InChIKeySONCWXSXDAEGQW-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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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-4-(trifluoromethyl)benzamide (CID 78796628) is N-[2-(3,4-dihydroxyphenyl)ethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]-4-(trifluoromethyl)benzamide is O=C(NCCc1ccc(O)c(O)c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is SONCWXSXDAEGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO3/c17-16(18,19)12-4-2-11(3-5-12)15(23)20-8-7-10-1-6-13(21)14(22)9-10/h1-6,9,21-22H,7-8H2,(H,20,23).
What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]-4-(trifluoromethyl)benzamide?
N-[2-(3,4-dihydroxyphenyl)ethyl]-4-(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]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 78796628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).