5-[4-(difluoromethyl)-2,3-difluorophenoxy]-2H-benzotriazole

C13H7F4N3O — CID 67665794

IUPAC5-[4-(difluoromethyl)-2,3-difluorophenoxy]-2H-benzotriazole
SMILESFc1c(Oc2ccc3n[nH]nc3c2)ccc(C(F)F)c1F
InChIInChI=1S/C13H7F4N3O/c14-11-7(13(16)17)2-4-10(12(11)15)21-6-1-3-8-9(5-6)19-20-18-8/h1-5,13H,(H,18,19,20)
InChIKeyLAWKUMGPHDKHRA-UHFFFAOYSA-N
MW297.21 g/mol
LogP3.97
Rot. Bonds3

About 5-[4-(difluoromethyl)-2,3-difluorophenoxy]-2H-benzotriazole

5-[4-(difluoromethyl)-2,3-difluorophenoxy]-2H-benzotriazole (PubChem CID 67665794) has the molecular formula C13H7F4N3O and a molecular weight of 297.21 g/mol. Its IUPAC name is 5-[4-(difluoromethyl)-2,3-difluorophenoxy]-2H-benzotriazole.

Molecular Properties

Compound Name5-[4-(difluoromethyl)-2,3-difluorophenoxy]-2H-benzotriazole
PubChem CID67665794
Molecular FormulaC13H7F4N3O
Molecular Weight297.21 g/mol
Exact Mass297.05
IUPAC Name5-[4-(difluoromethyl)-2,3-difluorophenoxy]-2H-benzotriazole
SMILESFc1c(Oc2ccc3n[nH]nc3c2)ccc(C(F)F)c1F
InChIInChI=1S/C13H7F4N3O/c14-11-7(13(16)17)2-4-10(12(11)15)21-6-1-3-8-9(5-6)19-20-18-8/h1-5,13H,(H,18,19,20)
InChIKeyLAWKUMGPHDKHRA-UHFFFAOYSA-N
XLogP3.97
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.21
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethyl)-2,3-difluorophenoxy]-2H-benzotriazole?
The IUPAC name of 5-[4-(difluoromethyl)-2,3-difluorophenoxy]-2H-benzotriazole (CID 67665794) is 5-[4-(difluoromethyl)-2,3-difluorophenoxy]-2H-benzotriazole.
What is the SMILES notation for 5-[4-(difluoromethyl)-2,3-difluorophenoxy]-2H-benzotriazole?
The canonical SMILES for 5-[4-(difluoromethyl)-2,3-difluorophenoxy]-2H-benzotriazole is Fc1c(Oc2ccc3n[nH]nc3c2)ccc(C(F)F)c1F.
What is the InChIKey of 5-[4-(difluoromethyl)-2,3-difluorophenoxy]-2H-benzotriazole?
The InChIKey is LAWKUMGPHDKHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F4N3O/c14-11-7(13(16)17)2-4-10(12(11)15)21-6-1-3-8-9(5-6)19-20-18-8/h1-5,13H,(H,18,19,20).
What are the key properties of 5-[4-(difluoromethyl)-2,3-difluorophenoxy]-2H-benzotriazole?
5-[4-(difluoromethyl)-2,3-difluorophenoxy]-2H-benzotriazole has a molecular weight of 297.21 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethyl)-2,3-difluorophenoxy]-2H-benzotriazole is sourced from PubChem (CID 67665794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).