2-methyl-2-[6-(trifluoromethyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propanoic acid

C13H11F3N2O4 — CID 94748801

IUPAC2-methyl-2-[6-(trifluoromethyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1c(C(F)(F)F)nc2cc3c(cc21)OCO3
InChIInChI=1S/C13H11F3N2O4/c1-12(2,11(19)20)18-7-4-9-8(21-5-22-9)3-6(7)17-10(18)13(14,15)16/h3-4H,5H2,1-2H3,(H,19,20)
InChIKeyUKEOEIJGXVDQNU-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.60
Rot. Bonds2

About 2-methyl-2-[6-(trifluoromethyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propanoic acid

2-methyl-2-[6-(trifluoromethyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propanoic acid (PubChem CID 94748801) has the molecular formula C13H11F3N2O4 and a molecular weight of 316.24 g/mol. Its IUPAC name is 2-methyl-2-[6-(trifluoromethyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[6-(trifluoromethyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propanoic acid
PubChem CID94748801
Molecular FormulaC13H11F3N2O4
Molecular Weight316.24 g/mol
Exact Mass316.07
IUPAC Name2-methyl-2-[6-(trifluoromethyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1c(C(F)(F)F)nc2cc3c(cc21)OCO3
InChIInChI=1S/C13H11F3N2O4/c1-12(2,11(19)20)18-7-4-9-8(21-5-22-9)3-6(7)17-10(18)13(14,15)16/h3-4H,5H2,1-2H3,(H,19,20)
InChIKeyUKEOEIJGXVDQNU-UHFFFAOYSA-N
XLogP2.60
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-2-(6-methyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanoic acid
CID 82145526
7-piperidin-4-yl-6-(trifluoromethyl)-[1,3]dioxolo[4,5-f]benzimidazole
CID 94748809
2-(6-tert-butyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propan-1-amine
CID 82145607
3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanoic acid
CID 84615011
2-(6-chloro-1,3-benzodioxol-5-yl)-2-fluoropropanoic acid
CID 105424271
5-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)pentanoic acid
CID 82150191
3-(6-ethyl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 117379075
N-(2,5-dimethylphenyl)-2-[2-(trifluoromethyl)-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl]acetamide
CID 18525483
3-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]-3-methylbutanamide
CID 106098518
2-[6-(3-methylphenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetic acid
CID 94748671
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]acetamide
CID 95062313
2-(6-methyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)ethanol
CID 82149388

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[6-(trifluoromethyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[6-(trifluoromethyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propanoic acid (CID 94748801) is 2-methyl-2-[6-(trifluoromethyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[6-(trifluoromethyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[6-(trifluoromethyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propanoic acid is CC(C)(C(=O)O)n1c(C(F)(F)F)nc2cc3c(cc21)OCO3.
What is the InChIKey of 2-methyl-2-[6-(trifluoromethyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propanoic acid?
The InChIKey is UKEOEIJGXVDQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O4/c1-12(2,11(19)20)18-7-4-9-8(21-5-22-9)3-6(7)17-10(18)13(14,15)16/h3-4H,5H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-2-[6-(trifluoromethyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propanoic acid?
2-methyl-2-[6-(trifluoromethyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propanoic acid has a molecular weight of 316.24 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[6-(trifluoromethyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propanoic acid is sourced from PubChem (CID 94748801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).