1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)benzimidazol-5-amine

C14H14F3N3O — CID 80720002

IUPAC1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)benzimidazol-5-amine
SMILESNc1ccc2c(c1)nc(C(F)(F)F)n2C1CC2CCC1O2
InChIInChI=1S/C14H14F3N3O/c15-14(16,17)13-19-9-5-7(18)1-3-10(9)20(13)11-6-8-2-4-12(11)21-8/h1,3,5,8,11-12H,2,4,6,18H2
InChIKeyXSIDPLOGWGBZNA-UHFFFAOYSA-N
MW297.28 g/mol
LogP3.13
Rot. Bonds1

About 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)benzimidazol-5-amine

1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)benzimidazol-5-amine (PubChem CID 80720002) has the molecular formula C14H14F3N3O and a molecular weight of 297.28 g/mol. Its IUPAC name is 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)benzimidazol-5-amine.

Molecular Properties

Compound Name1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)benzimidazol-5-amine
PubChem CID80720002
Molecular FormulaC14H14F3N3O
Molecular Weight297.28 g/mol
Exact Mass297.11
IUPAC Name1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)benzimidazol-5-amine
SMILESNc1ccc2c(c1)nc(C(F)(F)F)n2C1CC2CCC1O2
InChIInChI=1S/C14H14F3N3O/c15-14(16,17)13-19-9-5-7(18)1-3-10(9)20(13)11-6-8-2-4-12(11)21-8/h1,3,5,8,11-12H,2,4,6,18H2
InChIKeyXSIDPLOGWGBZNA-UHFFFAOYSA-N
XLogP3.13
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)benzimidazol-5-amine?
The IUPAC name of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)benzimidazol-5-amine (CID 80720002) is 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)benzimidazol-5-amine.
What is the SMILES notation for 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)benzimidazol-5-amine?
The canonical SMILES for 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)benzimidazol-5-amine is Nc1ccc2c(c1)nc(C(F)(F)F)n2C1CC2CCC1O2.
What is the InChIKey of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)benzimidazol-5-amine?
The InChIKey is XSIDPLOGWGBZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O/c15-14(16,17)13-19-9-5-7(18)1-3-10(9)20(13)11-6-8-2-4-12(11)21-8/h1,3,5,8,11-12H,2,4,6,18H2.
What are the key properties of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)benzimidazol-5-amine?
1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)benzimidazol-5-amine has a molecular weight of 297.28 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)benzimidazol-5-amine is sourced from PubChem (CID 80720002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).