2-(4-chloro-3-fluorophenoxy)-3H-benzimidazol-5-amine

C13H9ClFN3O — CID 82716236

IUPAC2-(4-chloro-3-fluorophenoxy)-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(Oc3ccc(Cl)c(F)c3)[nH]c2c1
InChIInChI=1S/C13H9ClFN3O/c14-9-3-2-8(6-10(9)15)19-13-17-11-4-1-7(16)5-12(11)18-13/h1-6H,16H2,(H,17,18)
InChIKeyCEUUOLANRGYBTH-UHFFFAOYSA-N
MW277.69 g/mol
LogP3.73
Rot. Bonds2

About 2-(4-chloro-3-fluorophenoxy)-3H-benzimidazol-5-amine

2-(4-chloro-3-fluorophenoxy)-3H-benzimidazol-5-amine (PubChem CID 82716236) has the molecular formula C13H9ClFN3O and a molecular weight of 277.69 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenoxy)-3H-benzimidazol-5-amine
PubChem CID82716236
Molecular FormulaC13H9ClFN3O
Molecular Weight277.69 g/mol
Exact Mass277.04
IUPAC Name2-(4-chloro-3-fluorophenoxy)-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(Oc3ccc(Cl)c(F)c3)[nH]c2c1
InChIInChI=1S/C13H9ClFN3O/c14-9-3-2-8(6-10(9)15)19-13-17-11-4-1-7(16)5-12(11)18-13/h1-6H,16H2,(H,17,18)
InChIKeyCEUUOLANRGYBTH-UHFFFAOYSA-N
XLogP3.73
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.69
LogP ≤ 53.73
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-(4-chloro-3-fluorophenoxy)-3H-benzimidazol-5-amine?
The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-3H-benzimidazol-5-amine (CID 82716236) is 2-(4-chloro-3-fluorophenoxy)-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-3H-benzimidazol-5-amine?
The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-3H-benzimidazol-5-amine is Nc1ccc2nc(Oc3ccc(Cl)c(F)c3)[nH]c2c1.
What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-3H-benzimidazol-5-amine?
The InChIKey is CEUUOLANRGYBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3O/c14-9-3-2-8(6-10(9)15)19-13-17-11-4-1-7(16)5-12(11)18-13/h1-6H,16H2,(H,17,18).
What are the key properties of 2-(4-chloro-3-fluorophenoxy)-3H-benzimidazol-5-amine?
2-(4-chloro-3-fluorophenoxy)-3H-benzimidazol-5-amine has a molecular weight of 277.69 g/mol, XLogP of 3.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenoxy)-3H-benzimidazol-5-amine is sourced from PubChem (CID 82716236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).