N-[2-(3,4-dihydroxyphenyl)ethyl]-2,2,2-trifluoro-N-[(3-hydroxyphenyl)methyl]acetamide

C17H16F3NO4 — CID 2752114

IUPACN-[2-(3,4-dihydroxyphenyl)ethyl]-2,2,2-trifluoro-N-[(3-hydroxyphenyl)methyl]acetamide
SMILESO=C(N(CCc1ccc(O)c(O)c1)Cc1cccc(O)c1)C(F)(F)F
InChIInChI=1S/C17H16F3NO4/c18-17(19,20)16(25)21(10-12-2-1-3-13(22)8-12)7-6-11-4-5-14(23)15(24)9-11/h1-5,8-9,22-24H,6-7,10H2
InChIKeyOLXAXRZXQAYZOP-UHFFFAOYSA-N
MW355.31 g/mol
LogP2.94
Rot. Bonds5

About N-[2-(3,4-dihydroxyphenyl)ethyl]-2,2,2-trifluoro-N-[(3-hydroxyphenyl)methyl]acetamide

N-[2-(3,4-dihydroxyphenyl)ethyl]-2,2,2-trifluoro-N-[(3-hydroxyphenyl)methyl]acetamide (PubChem CID 2752114) has the molecular formula C17H16F3NO4 and a molecular weight of 355.31 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]-2,2,2-trifluoro-N-[(3-hydroxyphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)ethyl]-2,2,2-trifluoro-N-[(3-hydroxyphenyl)methyl]acetamide
PubChem CID2752114
Molecular FormulaC17H16F3NO4
Molecular Weight355.31 g/mol
Exact Mass355.10
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]-2,2,2-trifluoro-N-[(3-hydroxyphenyl)methyl]acetamide
SMILESO=C(N(CCc1ccc(O)c(O)c1)Cc1cccc(O)c1)C(F)(F)F
InChIInChI=1S/C17H16F3NO4/c18-17(19,20)16(25)21(10-12-2-1-3-13(22)8-12)7-6-11-4-5-14(23)15(24)9-11/h1-5,8-9,22-24H,6-7,10H2
InChIKeyOLXAXRZXQAYZOP-UHFFFAOYSA-N
XLogP2.94
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-trifluoro-N-[(3-hydroxyphenyl)methyl]acetamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-2,2,2-trifluoro-N-[(3-hydroxyphenyl)methyl]acetamide (CID 2752114) is N-[2-(3,4-dihydroxyphenyl)ethyl]-2,2,2-trifluoro-N-[(3-hydroxyphenyl)methyl]acetamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]-2,2,2-trifluoro-N-[(3-hydroxyphenyl)methyl]acetamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]-2,2,2-trifluoro-N-[(3-hydroxyphenyl)methyl]acetamide is O=C(N(CCc1ccc(O)c(O)c1)Cc1cccc(O)c1)C(F)(F)F.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]-2,2,2-trifluoro-N-[(3-hydroxyphenyl)methyl]acetamide?
The InChIKey is OLXAXRZXQAYZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO4/c18-17(19,20)16(25)21(10-12-2-1-3-13(22)8-12)7-6-11-4-5-14(23)15(24)9-11/h1-5,8-9,22-24H,6-7,10H2.
What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]-2,2,2-trifluoro-N-[(3-hydroxyphenyl)methyl]acetamide?
N-[2-(3,4-dihydroxyphenyl)ethyl]-2,2,2-trifluoro-N-[(3-hydroxyphenyl)methyl]acetamide has a molecular weight of 355.31 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydroxyphenyl)ethyl]-2,2,2-trifluoro-N-[(3-hydroxyphenyl)methyl]acetamide is sourced from PubChem (CID 2752114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).