4-bromo-N-(4-pyridin-4-yloxyphenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-amine

C19H12BrF3N4O — CID 11236250

IUPAC4-bromo-N-(4-pyridin-4-yloxyphenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-amine
SMILESFC(F)(F)c1cc(Br)c2nc(Nc3ccc(Oc4ccncc4)cc3)[nH]c2c1
InChIInChI=1S/C19H12BrF3N4O/c20-15-9-11(19(21,22)23)10-16-17(15)27-18(26-16)25-12-1-3-13(4-2-12)28-14-5-7-24-8-6-14/h1-10H,(H2,25,26,27)
InChIKeyMSUWFRAIZPTVEZ-UHFFFAOYSA-N
MW449.23 g/mol
LogP6.28
Rot. Bonds4

About 4-bromo-N-(4-pyridin-4-yloxyphenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-amine

4-bromo-N-(4-pyridin-4-yloxyphenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-amine (PubChem CID 11236250) has the molecular formula C19H12BrF3N4O and a molecular weight of 449.23 g/mol. Its IUPAC name is 4-bromo-N-(4-pyridin-4-yloxyphenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name4-bromo-N-(4-pyridin-4-yloxyphenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-amine
PubChem CID11236250
Molecular FormulaC19H12BrF3N4O
Molecular Weight449.23 g/mol
Exact Mass448.01
IUPAC Name4-bromo-N-(4-pyridin-4-yloxyphenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-amine
SMILESFC(F)(F)c1cc(Br)c2nc(Nc3ccc(Oc4ccncc4)cc3)[nH]c2c1
InChIInChI=1S/C19H12BrF3N4O/c20-15-9-11(19(21,22)23)10-16-17(15)27-18(26-16)25-12-1-3-13(4-2-12)28-14-5-7-24-8-6-14/h1-10H,(H2,25,26,27)
InChIKeyMSUWFRAIZPTVEZ-UHFFFAOYSA-N
XLogP6.28
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.23
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-pyridin-4-yloxyphenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The IUPAC name of 4-bromo-N-(4-pyridin-4-yloxyphenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-amine (CID 11236250) is 4-bromo-N-(4-pyridin-4-yloxyphenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-amine.
What is the SMILES notation for 4-bromo-N-(4-pyridin-4-yloxyphenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The canonical SMILES for 4-bromo-N-(4-pyridin-4-yloxyphenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-amine is FC(F)(F)c1cc(Br)c2nc(Nc3ccc(Oc4ccncc4)cc3)[nH]c2c1.
What is the InChIKey of 4-bromo-N-(4-pyridin-4-yloxyphenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The InChIKey is MSUWFRAIZPTVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrF3N4O/c20-15-9-11(19(21,22)23)10-16-17(15)27-18(26-16)25-12-1-3-13(4-2-12)28-14-5-7-24-8-6-14/h1-10H,(H2,25,26,27).
What are the key properties of 4-bromo-N-(4-pyridin-4-yloxyphenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
4-bromo-N-(4-pyridin-4-yloxyphenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-amine has a molecular weight of 449.23 g/mol, XLogP of 6.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-pyridin-4-yloxyphenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 11236250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).