2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-1,1,1-trifluoropropan-2-amine

C12H12F3N3O2 — CID 79797944

IUPAC2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-1,1,1-trifluoropropan-2-amine
SMILESCC(N)(c1nc2cc3c(cc2[nH]1)OCCO3)C(F)(F)F
InChIInChI=1S/C12H12F3N3O2/c1-11(16,12(13,14)15)10-17-6-4-8-9(5-7(6)18-10)20-3-2-19-8/h4-5H,2-3,16H2,1H3,(H,17,18)
InChIKeyAGPMBJIPSQLGAI-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.07
Rot. Bonds1

About 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-1,1,1-trifluoropropan-2-amine

2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-1,1,1-trifluoropropan-2-amine (PubChem CID 79797944) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-1,1,1-trifluoropropan-2-amine.

Molecular Properties

Compound Name2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-1,1,1-trifluoropropan-2-amine
PubChem CID79797944
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC Name2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-1,1,1-trifluoropropan-2-amine
SMILESCC(N)(c1nc2cc3c(cc2[nH]1)OCCO3)C(F)(F)F
InChIInChI=1S/C12H12F3N3O2/c1-11(16,12(13,14)15)10-17-6-4-8-9(5-7(6)18-10)20-3-2-19-8/h4-5H,2-3,16H2,1H3,(H,17,18)
InChIKeyAGPMBJIPSQLGAI-UHFFFAOYSA-N
XLogP2.07
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-1,1,1-trifluoropropan-2-amine?
The IUPAC name of 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-1,1,1-trifluoropropan-2-amine (CID 79797944) is 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-1,1,1-trifluoropropan-2-amine.
What is the SMILES notation for 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-1,1,1-trifluoropropan-2-amine?
The canonical SMILES for 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-1,1,1-trifluoropropan-2-amine is CC(N)(c1nc2cc3c(cc2[nH]1)OCCO3)C(F)(F)F.
What is the InChIKey of 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-1,1,1-trifluoropropan-2-amine?
The InChIKey is AGPMBJIPSQLGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2/c1-11(16,12(13,14)15)10-17-6-4-8-9(5-7(6)18-10)20-3-2-19-8/h4-5H,2-3,16H2,1H3,(H,17,18).
What are the key properties of 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-1,1,1-trifluoropropan-2-amine?
2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-1,1,1-trifluoropropan-2-amine has a molecular weight of 287.24 g/mol, XLogP of 2.07, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-1,1,1-trifluoropropan-2-amine is sourced from PubChem (CID 79797944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).