6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-methyl-1H-benzimidazole

C15H9ClF4N2O — CID 19086729

IUPAC6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-methyl-1H-benzimidazole
SMILESCc1nc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc2[nH]1
InChIInChI=1S/C15H9ClF4N2O/c1-7-21-12-3-2-9(6-13(12)22-7)23-14-10(16)4-8(5-11(14)17)15(18,19)20/h2-6H,1H3,(H,21,22)
InChIKeyKFFIACAHVKNDMU-UHFFFAOYSA-N
MW344.70 g/mol
LogP5.47
Rot. Bonds2

About 6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-methyl-1H-benzimidazole

6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-methyl-1H-benzimidazole (PubChem CID 19086729) has the molecular formula C15H9ClF4N2O and a molecular weight of 344.70 g/mol. Its IUPAC name is 6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-methyl-1H-benzimidazole.

Molecular Properties

Compound Name6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-methyl-1H-benzimidazole
PubChem CID19086729
Molecular FormulaC15H9ClF4N2O
Molecular Weight344.70 g/mol
Exact Mass344.03
IUPAC Name6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-methyl-1H-benzimidazole
SMILESCc1nc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc2[nH]1
InChIInChI=1S/C15H9ClF4N2O/c1-7-21-12-3-2-9(6-13(12)22-7)23-14-10(16)4-8(5-11(14)17)15(18,19)20/h2-6H,1H3,(H,21,22)
InChIKeyKFFIACAHVKNDMU-UHFFFAOYSA-N
XLogP5.47
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.70
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-methyl-1H-benzimidazole?
The IUPAC name of 6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-methyl-1H-benzimidazole (CID 19086729) is 6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-methyl-1H-benzimidazole.
What is the SMILES notation for 6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-methyl-1H-benzimidazole?
The canonical SMILES for 6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-methyl-1H-benzimidazole is Cc1nc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc2[nH]1.
What is the InChIKey of 6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-methyl-1H-benzimidazole?
The InChIKey is KFFIACAHVKNDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF4N2O/c1-7-21-12-3-2-9(6-13(12)22-7)23-14-10(16)4-8(5-11(14)17)15(18,19)20/h2-6H,1H3,(H,21,22).
What are the key properties of 6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-methyl-1H-benzimidazole?
6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-methyl-1H-benzimidazole has a molecular weight of 344.70 g/mol, XLogP of 5.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-methyl-1H-benzimidazole is sourced from PubChem (CID 19086729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).