4-bromo-N-[4-(2,3-dihydro-1H-inden-5-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine

C23H17BrF3N3O — CID 11511472

IUPAC4-bromo-N-[4-(2,3-dihydro-1H-inden-5-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
SMILESFC(F)(F)c1cc(Br)c2nc(Nc3ccc(Oc4ccc5c(c4)CCC5)cc3)[nH]c2c1
InChIInChI=1S/C23H17BrF3N3O/c24-19-11-15(23(25,26)27)12-20-21(19)30-22(29-20)28-16-5-8-17(9-6-16)31-18-7-4-13-2-1-3-14(13)10-18/h4-12H,1-3H2,(H2,28,29,30)
InChIKeyOBQDMVONAKJPHI-UHFFFAOYSA-N
MW488.31 g/mol
LogP7.37
Rot. Bonds4

About 4-bromo-N-[4-(2,3-dihydro-1H-inden-5-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine

4-bromo-N-[4-(2,3-dihydro-1H-inden-5-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine (PubChem CID 11511472) has the molecular formula C23H17BrF3N3O and a molecular weight of 488.31 g/mol. Its IUPAC name is 4-bromo-N-[4-(2,3-dihydro-1H-inden-5-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name4-bromo-N-[4-(2,3-dihydro-1H-inden-5-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
PubChem CID11511472
Molecular FormulaC23H17BrF3N3O
Molecular Weight488.31 g/mol
Exact Mass487.05
IUPAC Name4-bromo-N-[4-(2,3-dihydro-1H-inden-5-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
SMILESFC(F)(F)c1cc(Br)c2nc(Nc3ccc(Oc4ccc5c(c4)CCC5)cc3)[nH]c2c1
InChIInChI=1S/C23H17BrF3N3O/c24-19-11-15(23(25,26)27)12-20-21(19)30-22(29-20)28-16-5-8-17(9-6-16)31-18-7-4-13-2-1-3-14(13)10-18/h4-12H,1-3H2,(H2,28,29,30)
InChIKeyOBQDMVONAKJPHI-UHFFFAOYSA-N
XLogP7.37
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.31
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-(2,3-dihydro-1H-inden-5-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The IUPAC name of 4-bromo-N-[4-(2,3-dihydro-1H-inden-5-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine (CID 11511472) is 4-bromo-N-[4-(2,3-dihydro-1H-inden-5-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine.
What is the SMILES notation for 4-bromo-N-[4-(2,3-dihydro-1H-inden-5-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The canonical SMILES for 4-bromo-N-[4-(2,3-dihydro-1H-inden-5-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine is FC(F)(F)c1cc(Br)c2nc(Nc3ccc(Oc4ccc5c(c4)CCC5)cc3)[nH]c2c1.
What is the InChIKey of 4-bromo-N-[4-(2,3-dihydro-1H-inden-5-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The InChIKey is OBQDMVONAKJPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrF3N3O/c24-19-11-15(23(25,26)27)12-20-21(19)30-22(29-20)28-16-5-8-17(9-6-16)31-18-7-4-13-2-1-3-14(13)10-18/h4-12H,1-3H2,(H2,28,29,30).
What are the key properties of 4-bromo-N-[4-(2,3-dihydro-1H-inden-5-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
4-bromo-N-[4-(2,3-dihydro-1H-inden-5-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine has a molecular weight of 488.31 g/mol, XLogP of 7.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-(2,3-dihydro-1H-inden-5-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 11511472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).