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

C22H15BrF3N3O3 — CID 11605848

IUPAC4-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
SMILESFC(F)(F)c1cc(Br)c2nc(Nc3ccc(Oc4ccc5c(c4)OCCO5)cc3)[nH]c2c1
InChIInChI=1S/C22H15BrF3N3O3/c23-16-9-12(22(24,25)26)10-17-20(16)29-21(28-17)27-13-1-3-14(4-2-13)32-15-5-6-18-19(11-15)31-8-7-30-18/h1-6,9-11H,7-8H2,(H2,27,28,29)
InChIKeyLTRGASCFAHFRMH-UHFFFAOYSA-N
MW506.28 g/mol
LogP6.65
Rot. Bonds4

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

4-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine (PubChem CID 11605848) has the molecular formula C22H15BrF3N3O3 and a molecular weight of 506.28 g/mol. Its IUPAC name is 4-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name4-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
PubChem CID11605848
Molecular FormulaC22H15BrF3N3O3
Molecular Weight506.28 g/mol
Exact Mass505.02
IUPAC Name4-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
SMILESFC(F)(F)c1cc(Br)c2nc(Nc3ccc(Oc4ccc5c(c4)OCCO5)cc3)[nH]c2c1
InChIInChI=1S/C22H15BrF3N3O3/c23-16-9-12(22(24,25)26)10-17-20(16)29-21(28-17)27-13-1-3-14(4-2-13)32-15-5-6-18-19(11-15)31-8-7-30-18/h1-6,9-11H,7-8H2,(H2,27,28,29)
InChIKeyLTRGASCFAHFRMH-UHFFFAOYSA-N
XLogP6.65
TPSA68.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.28
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The IUPAC name of 4-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine (CID 11605848) is 4-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine.
What is the SMILES notation for 4-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The canonical SMILES for 4-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine is FC(F)(F)c1cc(Br)c2nc(Nc3ccc(Oc4ccc5c(c4)OCCO5)cc3)[nH]c2c1.
What is the InChIKey of 4-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The InChIKey is LTRGASCFAHFRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrF3N3O3/c23-16-9-12(22(24,25)26)10-17-20(16)29-21(28-17)27-13-1-3-14(4-2-13)32-15-5-6-18-19(11-15)31-8-7-30-18/h1-6,9-11H,7-8H2,(H2,27,28,29).
What are the key properties of 4-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
4-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine has a molecular weight of 506.28 g/mol, XLogP of 6.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 11605848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).