N-[2-(3,4-dihydroxyphenyl)ethyl]-3,5-difluorobenzamide

C15H13F2NO3 — CID 78796775

IUPACN-[2-(3,4-dihydroxyphenyl)ethyl]-3,5-difluorobenzamide
SMILESO=C(NCCc1ccc(O)c(O)c1)c1cc(F)cc(F)c1
InChIInChI=1S/C15H13F2NO3/c16-11-6-10(7-12(17)8-11)15(21)18-4-3-9-1-2-13(19)14(20)5-9/h1-2,5-8,19-20H,3-4H2,(H,18,21)
InChIKeyBCPXUVUXMSTWEJ-UHFFFAOYSA-N
MW293.27 g/mol
LogP2.35
Rot. Bonds4

About N-[2-(3,4-dihydroxyphenyl)ethyl]-3,5-difluorobenzamide

N-[2-(3,4-dihydroxyphenyl)ethyl]-3,5-difluorobenzamide (PubChem CID 78796775) has the molecular formula C15H13F2NO3 and a molecular weight of 293.27 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]-3,5-difluorobenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)ethyl]-3,5-difluorobenzamide
PubChem CID78796775
Molecular FormulaC15H13F2NO3
Molecular Weight293.27 g/mol
Exact Mass293.09
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]-3,5-difluorobenzamide
SMILESO=C(NCCc1ccc(O)c(O)c1)c1cc(F)cc(F)c1
InChIInChI=1S/C15H13F2NO3/c16-11-6-10(7-12(17)8-11)15(21)18-4-3-9-1-2-13(19)14(20)5-9/h1-2,5-8,19-20H,3-4H2,(H,18,21)
InChIKeyBCPXUVUXMSTWEJ-UHFFFAOYSA-N
XLogP2.35
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 52.35
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]benzamide
CID 4142764
N-[2-(3,4-dihydroxyphenyl)ethyl]-2,4-difluorobenzamide
CID 78797271
4-cyano-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 78796564
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methylbenzamide
CID 78796412
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 78796629
4-(difluoromethoxy)-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 78796652
2-benzoyl-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 177308540
6-chloro-N-[2-(3,4-dihydroxyphenyl)ethyl]pyridine-3-carboxamide
CID 78800618
5-[3,5-bis[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-1-N,3-N-bis[2-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide
CID 10605421
3-bromo-N-[2-(4-chlorophenyl)ethyl]-5-fluorobenzamide
CID 55704215
N-[2-(3,4-dihydroxyphenyl)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 25199546
2-benzamido-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 78799601

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-3,5-difluorobenzamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-3,5-difluorobenzamide (CID 78796775) is N-[2-(3,4-dihydroxyphenyl)ethyl]-3,5-difluorobenzamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]-3,5-difluorobenzamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]-3,5-difluorobenzamide is O=C(NCCc1ccc(O)c(O)c1)c1cc(F)cc(F)c1.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]-3,5-difluorobenzamide?
The InChIKey is BCPXUVUXMSTWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO3/c16-11-6-10(7-12(17)8-11)15(21)18-4-3-9-1-2-13(19)14(20)5-9/h1-2,5-8,19-20H,3-4H2,(H,18,21).
What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]-3,5-difluorobenzamide?
N-[2-(3,4-dihydroxyphenyl)ethyl]-3,5-difluorobenzamide has a molecular weight of 293.27 g/mol, XLogP of 2.35, 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]-3,5-difluorobenzamide is sourced from PubChem (CID 78796775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).