2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3H-benzimidazol-5-amine

C10H7F6N3O — CID 102721658

IUPAC2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(OC(C(F)(F)F)C(F)(F)F)[nH]c2c1
InChIInChI=1S/C10H7F6N3O/c11-9(12,13)7(10(14,15)16)20-8-18-5-2-1-4(17)3-6(5)19-8/h1-3,7H,17H2,(H,18,19)
InChIKeyBGZGELAIOBJTQF-UHFFFAOYSA-N
MW299.17 g/mol
LogP3.02
Rot. Bonds2

About 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3H-benzimidazol-5-amine

2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3H-benzimidazol-5-amine (PubChem CID 102721658) has the molecular formula C10H7F6N3O and a molecular weight of 299.17 g/mol. Its IUPAC name is 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3H-benzimidazol-5-amine
PubChem CID102721658
Molecular FormulaC10H7F6N3O
Molecular Weight299.17 g/mol
Exact Mass299.05
IUPAC Name2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(OC(C(F)(F)F)C(F)(F)F)[nH]c2c1
InChIInChI=1S/C10H7F6N3O/c11-9(12,13)7(10(14,15)16)20-8-18-5-2-1-4(17)3-6(5)19-8/h1-3,7H,17H2,(H,18,19)
InChIKeyBGZGELAIOBJTQF-UHFFFAOYSA-N
XLogP3.02
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3H-benzimidazol-5-amine?
The IUPAC name of 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3H-benzimidazol-5-amine (CID 102721658) is 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3H-benzimidazol-5-amine?
The canonical SMILES for 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3H-benzimidazol-5-amine is Nc1ccc2nc(OC(C(F)(F)F)C(F)(F)F)[nH]c2c1.
What is the InChIKey of 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3H-benzimidazol-5-amine?
The InChIKey is BGZGELAIOBJTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F6N3O/c11-9(12,13)7(10(14,15)16)20-8-18-5-2-1-4(17)3-6(5)19-8/h1-3,7H,17H2,(H,18,19).
What are the key properties of 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3H-benzimidazol-5-amine?
2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3H-benzimidazol-5-amine has a molecular weight of 299.17 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3H-benzimidazol-5-amine is sourced from PubChem (CID 102721658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).