3,4-dihydroxy-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide

C11H12F3NO4 — CID 103957675

IUPAC3,4-dihydroxy-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(c1ccc(O)c(O)c1)N(CCO)CC(F)(F)F
InChIInChI=1S/C11H12F3NO4/c12-11(13,14)6-15(3-4-16)10(19)7-1-2-8(17)9(18)5-7/h1-2,5,16-18H,3-4,6H2
InChIKeyYCLVMCRAFTXXEH-UHFFFAOYSA-N
MW279.21 g/mol
LogP1.09
Rot. Bonds4

About 3,4-dihydroxy-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide

3,4-dihydroxy-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 103957675) has the molecular formula C11H12F3NO4 and a molecular weight of 279.21 g/mol. Its IUPAC name is 3,4-dihydroxy-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3,4-dihydroxy-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID103957675
Molecular FormulaC11H12F3NO4
Molecular Weight279.21 g/mol
Exact Mass279.07
IUPAC Name3,4-dihydroxy-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(c1ccc(O)c(O)c1)N(CCO)CC(F)(F)F
InChIInChI=1S/C11H12F3NO4/c12-11(13,14)6-15(3-4-16)10(19)7-1-2-8(17)9(18)5-7/h1-2,5,16-18H,3-4,6H2
InChIKeyYCLVMCRAFTXXEH-UHFFFAOYSA-N
XLogP1.09
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 51.09
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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Related Compounds

4-amino-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 54904763
N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-benzodioxole-5-carboxamide
CID 103857432
N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 103857359
N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 103857357
4-bromo-3-chloro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 81308078
4-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 107479787
4-hydroxy-3-methyl-N-propyl-N-(2,2,2-trifluoroethyl)benzamide
CID 103956777
N-benzyl-3,4-dihydroxy-N-(2-hydroxyethyl)benzamide
CID 103955560
N-(2-hydroxyethyl)-3-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 103857335
N-(2-hydroxyethyl)-3-methyl-4-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 103857285
4-butyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 103915592
2-hydroxy-N-(2-hydroxyethyl)-6-oxo-N-(2,2,2-trifluoroethyl)-1H-pyridine-4-carboxamide
CID 107483356

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3,4-dihydroxy-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide (CID 103957675) is 3,4-dihydroxy-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3,4-dihydroxy-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3,4-dihydroxy-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide is O=C(c1ccc(O)c(O)c1)N(CCO)CC(F)(F)F.
What is the InChIKey of 3,4-dihydroxy-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is YCLVMCRAFTXXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4/c12-11(13,14)6-15(3-4-16)10(19)7-1-2-8(17)9(18)5-7/h1-2,5,16-18H,3-4,6H2.
What are the key properties of 3,4-dihydroxy-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide?
3,4-dihydroxy-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 279.21 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 103957675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).