hydroxy-[2-(hydroxymethyl)-2-methyl-6-(trifluoromethyl)-3H-1-benzofuran-5-yl]azanium

C11H13F3NO3+ — CID 145338476

IUPAChydroxy-[2-(hydroxymethyl)-2-methyl-6-(trifluoromethyl)-3H-1-benzofuran-5-yl]azanium
SMILESCC1(CO)Cc2cc([NH2+]O)c(C(F)(F)F)cc2O1
InChIInChI=1S/C11H12F3NO3/c1-10(5-16)4-6-2-8(15-17)7(11(12,13)14)3-9(6)18-10/h2-3,15-17H,4-5H2,1H3/p+1
InChIKeyGCSVGHZIIKOBQG-UHFFFAOYSA-O
MW264.22 g/mol
LogP0.98
Rot. Bonds2

About hydroxy-[2-(hydroxymethyl)-2-methyl-6-(trifluoromethyl)-3H-1-benzofuran-5-yl]azanium

hydroxy-[2-(hydroxymethyl)-2-methyl-6-(trifluoromethyl)-3H-1-benzofuran-5-yl]azanium (PubChem CID 145338476) has the molecular formula C11H13F3NO3+ and a molecular weight of 264.22 g/mol. Its IUPAC name is hydroxy-[2-(hydroxymethyl)-2-methyl-6-(trifluoromethyl)-3H-1-benzofuran-5-yl]azanium.

Molecular Properties

Compound Namehydroxy-[2-(hydroxymethyl)-2-methyl-6-(trifluoromethyl)-3H-1-benzofuran-5-yl]azanium
PubChem CID145338476
Molecular FormulaC11H13F3NO3+
Molecular Weight264.22 g/mol
Exact Mass264.08
IUPAC Namehydroxy-[2-(hydroxymethyl)-2-methyl-6-(trifluoromethyl)-3H-1-benzofuran-5-yl]azanium
SMILESCC1(CO)Cc2cc([NH2+]O)c(C(F)(F)F)cc2O1
InChIInChI=1S/C11H12F3NO3/c1-10(5-16)4-6-2-8(15-17)7(11(12,13)14)3-9(6)18-10/h2-3,15-17H,4-5H2,1H3/p+1
InChIKeyGCSVGHZIIKOBQG-UHFFFAOYSA-O
XLogP0.98
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydroxy-[2-(hydroxymethyl)-2-methyl-6-(trifluoromethyl)-3H-1-benzofuran-5-yl]azanium?
The IUPAC name of hydroxy-[2-(hydroxymethyl)-2-methyl-6-(trifluoromethyl)-3H-1-benzofuran-5-yl]azanium (CID 145338476) is hydroxy-[2-(hydroxymethyl)-2-methyl-6-(trifluoromethyl)-3H-1-benzofuran-5-yl]azanium.
What is the SMILES notation for hydroxy-[2-(hydroxymethyl)-2-methyl-6-(trifluoromethyl)-3H-1-benzofuran-5-yl]azanium?
The canonical SMILES for hydroxy-[2-(hydroxymethyl)-2-methyl-6-(trifluoromethyl)-3H-1-benzofuran-5-yl]azanium is CC1(CO)Cc2cc([NH2+]O)c(C(F)(F)F)cc2O1.
What is the InChIKey of hydroxy-[2-(hydroxymethyl)-2-methyl-6-(trifluoromethyl)-3H-1-benzofuran-5-yl]azanium?
The InChIKey is GCSVGHZIIKOBQG-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H12F3NO3/c1-10(5-16)4-6-2-8(15-17)7(11(12,13)14)3-9(6)18-10/h2-3,15-17H,4-5H2,1H3/p+1.
What are the key properties of hydroxy-[2-(hydroxymethyl)-2-methyl-6-(trifluoromethyl)-3H-1-benzofuran-5-yl]azanium?
hydroxy-[2-(hydroxymethyl)-2-methyl-6-(trifluoromethyl)-3H-1-benzofuran-5-yl]azanium has a molecular weight of 264.22 g/mol, XLogP of 0.98, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[2-(hydroxymethyl)-2-methyl-6-(trifluoromethyl)-3H-1-benzofuran-5-yl]azanium is sourced from PubChem (CID 145338476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).