N-[2-(2,1,3-benzothiadiazol-4-yloxy)phenyl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-amine

C20H11ClF3N5OS — CID 69446762

IUPACN-[2-(2,1,3-benzothiadiazol-4-yloxy)phenyl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-amine
SMILESFC(F)(F)c1cc(Cl)c2nc(Nc3ccccc3Oc3cccc4nsnc34)[nH]c2c1
InChIInChI=1S/C20H11ClF3N5OS/c21-11-8-10(20(22,23)24)9-14-17(11)27-19(26-14)25-12-4-1-2-6-15(12)30-16-7-3-5-13-18(16)29-31-28-13/h1-9H,(H2,25,26,27)
InChIKeyFCUKGMZWPDEIPV-UHFFFAOYSA-N
MW461.86 g/mol
LogP6.78
Rot. Bonds4

About N-[2-(2,1,3-benzothiadiazol-4-yloxy)phenyl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-amine

N-[2-(2,1,3-benzothiadiazol-4-yloxy)phenyl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-amine (PubChem CID 69446762) has the molecular formula C20H11ClF3N5OS and a molecular weight of 461.86 g/mol. Its IUPAC name is N-[2-(2,1,3-benzothiadiazol-4-yloxy)phenyl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[2-(2,1,3-benzothiadiazol-4-yloxy)phenyl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-amine
PubChem CID69446762
Molecular FormulaC20H11ClF3N5OS
Molecular Weight461.86 g/mol
Exact Mass461.03
IUPAC NameN-[2-(2,1,3-benzothiadiazol-4-yloxy)phenyl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-amine
SMILESFC(F)(F)c1cc(Cl)c2nc(Nc3ccccc3Oc3cccc4nsnc34)[nH]c2c1
InChIInChI=1S/C20H11ClF3N5OS/c21-11-8-10(20(22,23)24)9-14-17(11)27-19(26-14)25-12-4-1-2-6-15(12)30-16-7-3-5-13-18(16)29-31-28-13/h1-9H,(H2,25,26,27)
InChIKeyFCUKGMZWPDEIPV-UHFFFAOYSA-N
XLogP6.78
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.86
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,1,3-benzothiadiazol-4-yloxy)phenyl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The IUPAC name of N-[2-(2,1,3-benzothiadiazol-4-yloxy)phenyl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-amine (CID 69446762) is N-[2-(2,1,3-benzothiadiazol-4-yloxy)phenyl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[2-(2,1,3-benzothiadiazol-4-yloxy)phenyl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The canonical SMILES for N-[2-(2,1,3-benzothiadiazol-4-yloxy)phenyl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-amine is FC(F)(F)c1cc(Cl)c2nc(Nc3ccccc3Oc3cccc4nsnc34)[nH]c2c1.
What is the InChIKey of N-[2-(2,1,3-benzothiadiazol-4-yloxy)phenyl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The InChIKey is FCUKGMZWPDEIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF3N5OS/c21-11-8-10(20(22,23)24)9-14-17(11)27-19(26-14)25-12-4-1-2-6-15(12)30-16-7-3-5-13-18(16)29-31-28-13/h1-9H,(H2,25,26,27).
What are the key properties of N-[2-(2,1,3-benzothiadiazol-4-yloxy)phenyl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
N-[2-(2,1,3-benzothiadiazol-4-yloxy)phenyl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-amine has a molecular weight of 461.86 g/mol, XLogP of 6.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,1,3-benzothiadiazol-4-yloxy)phenyl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 69446762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).