4-bromo-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine

C23H20BrF3N4O — CID 11179654

IUPAC4-bromo-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Nc1nc2c(Br)cc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C23H20BrF3N4O/c1-22(2,3)14-7-4-5-9-18(14)32-20-16(8-6-10-28-20)29-21-30-17-12-13(23(25,26)27)11-15(24)19(17)31-21/h4-12H,1-3H3,(H2,29,30,31)
InChIKeyWLFTWHJWIAYIQY-UHFFFAOYSA-N
MW505.34 g/mol
LogP7.57
Rot. Bonds4

About 4-bromo-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine

4-bromo-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine (PubChem CID 11179654) has the molecular formula C23H20BrF3N4O and a molecular weight of 505.34 g/mol. Its IUPAC name is 4-bromo-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name4-bromo-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
PubChem CID11179654
Molecular FormulaC23H20BrF3N4O
Molecular Weight505.34 g/mol
Exact Mass504.08
IUPAC Name4-bromo-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Nc1nc2c(Br)cc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C23H20BrF3N4O/c1-22(2,3)14-7-4-5-9-18(14)32-20-16(8-6-10-28-20)29-21-30-17-12-13(23(25,26)27)11-15(24)19(17)31-21/h4-12H,1-3H3,(H2,29,30,31)
InChIKeyWLFTWHJWIAYIQY-UHFFFAOYSA-N
XLogP7.57
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.34
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The IUPAC name of 4-bromo-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine (CID 11179654) is 4-bromo-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine.
What is the SMILES notation for 4-bromo-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The canonical SMILES for 4-bromo-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine is CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc2c(Br)cc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of 4-bromo-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The InChIKey is WLFTWHJWIAYIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrF3N4O/c1-22(2,3)14-7-4-5-9-18(14)32-20-16(8-6-10-28-20)29-21-30-17-12-13(23(25,26)27)11-15(24)19(17)31-21/h4-12H,1-3H3,(H2,29,30,31).
What are the key properties of 4-bromo-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
4-bromo-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine has a molecular weight of 505.34 g/mol, XLogP of 7.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 11179654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).