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

C15H6ClF4N3O — CID 19086710

IUPAC6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1H-benzimidazole-2-carbonitrile
SMILESN#Cc1nc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc2[nH]1
InChIInChI=1S/C15H6ClF4N3O/c16-9-3-7(15(18,19)20)4-10(17)14(9)24-8-1-2-11-12(5-8)23-13(6-21)22-11/h1-5H,(H,22,23)
InChIKeyHAPHOBKISAQNAU-UHFFFAOYSA-N
MW355.68 g/mol
LogP5.04
Rot. Bonds2

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

6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1H-benzimidazole-2-carbonitrile (PubChem CID 19086710) has the molecular formula C15H6ClF4N3O and a molecular weight of 355.68 g/mol. Its IUPAC name is 6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1H-benzimidazole-2-carbonitrile.

Molecular Properties

Compound Name6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1H-benzimidazole-2-carbonitrile
PubChem CID19086710
Molecular FormulaC15H6ClF4N3O
Molecular Weight355.68 g/mol
Exact Mass355.01
IUPAC Name6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1H-benzimidazole-2-carbonitrile
SMILESN#Cc1nc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc2[nH]1
InChIInChI=1S/C15H6ClF4N3O/c16-9-3-7(15(18,19)20)4-10(17)14(9)24-8-1-2-11-12(5-8)23-13(6-21)22-11/h1-5H,(H,22,23)
InChIKeyHAPHOBKISAQNAU-UHFFFAOYSA-N
XLogP5.04
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.68
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1H-benzimidazole-2-carbonitrile?
The IUPAC name of 6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1H-benzimidazole-2-carbonitrile (CID 19086710) is 6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1H-benzimidazole-2-carbonitrile.
What is the SMILES notation for 6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1H-benzimidazole-2-carbonitrile?
The canonical SMILES for 6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1H-benzimidazole-2-carbonitrile is N#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]-1H-benzimidazole-2-carbonitrile?
The InChIKey is HAPHOBKISAQNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6ClF4N3O/c16-9-3-7(15(18,19)20)4-10(17)14(9)24-8-1-2-11-12(5-8)23-13(6-21)22-11/h1-5H,(H,22,23).
What are the key properties of 6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1H-benzimidazole-2-carbonitrile?
6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1H-benzimidazole-2-carbonitrile has a molecular weight of 355.68 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1H-benzimidazole-2-carbonitrile is sourced from PubChem (CID 19086710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).