3,4-dihydroxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide

C10H10F3NO4 — CID 113358595

IUPAC3,4-dihydroxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
SMILESO=C(NCC(O)C(F)(F)F)c1ccc(O)c(O)c1
InChIInChI=1S/C10H10F3NO4/c11-10(12,13)8(17)4-14-9(18)5-1-2-6(15)7(16)3-5/h1-3,8,15-17H,4H2,(H,14,18)
InChIKeyZWMUTNDKOQSPPP-UHFFFAOYSA-N
MW265.19 g/mol
LogP0.75
Rot. Bonds3

About 3,4-dihydroxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide

3,4-dihydroxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide (PubChem CID 113358595) has the molecular formula C10H10F3NO4 and a molecular weight of 265.19 g/mol. Its IUPAC name is 3,4-dihydroxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide.

Molecular Properties

Compound Name3,4-dihydroxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
PubChem CID113358595
Molecular FormulaC10H10F3NO4
Molecular Weight265.19 g/mol
Exact Mass265.06
IUPAC Name3,4-dihydroxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
SMILESO=C(NCC(O)C(F)(F)F)c1ccc(O)c(O)c1
InChIInChI=1S/C10H10F3NO4/c11-10(12,13)8(17)4-14-9(18)5-1-2-6(15)7(16)3-5/h1-3,8,15-17H,4H2,(H,14,18)
InChIKeyZWMUTNDKOQSPPP-UHFFFAOYSA-N
XLogP0.75
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 50.75
H-Bond Donors ≤ 54
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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Related Compounds

4-bromo-3-hydroxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 103830624
4-hydroxy-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 103957412
3,4-dihydroxy-N-(2-hydroxypropyl)benzamide
CID 103955565
3-chloro-4-fluoro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 113263684
4-chloro-3-fluoro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 103876622
4-bromo-3-chloro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 103773770
3,4-dihydroxy-N-[2-(methylamino)propyl]benzamide
CID 107728277
3,4-dihydroxy-N-[(2R,4R)-2,3,4,5,6-pentahydroxyhexyl]benzamide
CID 118232754
3-hydroxy-N-(2-hydroxy-3,3-dimethylbutyl)-4-methylbenzamide
CID 110016294
N-(3,3,3-trifluoro-2-hydroxypropyl)quinoline-6-carboxamide
CID 103726459
N-(2-amino-4,4-dimethylpentyl)-3,4-dihydroxybenzamide
CID 107727577
N-(2-bromo-4,4-dimethylpentyl)-3,4-dihydroxybenzamide
CID 107729126

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide?
The IUPAC name of 3,4-dihydroxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide (CID 113358595) is 3,4-dihydroxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide.
What is the SMILES notation for 3,4-dihydroxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide?
The canonical SMILES for 3,4-dihydroxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide is O=C(NCC(O)C(F)(F)F)c1ccc(O)c(O)c1.
What is the InChIKey of 3,4-dihydroxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide?
The InChIKey is ZWMUTNDKOQSPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO4/c11-10(12,13)8(17)4-14-9(18)5-1-2-6(15)7(16)3-5/h1-3,8,15-17H,4H2,(H,14,18).
What are the key properties of 3,4-dihydroxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide?
3,4-dihydroxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide has a molecular weight of 265.19 g/mol, XLogP of 0.75, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide is sourced from PubChem (CID 113358595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).