6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-1-(2,2,2-trifluoroethyl)benzotriazole;6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)benzotriazole

C32H23F11N8O2 — CID 142449950

IUPAC6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-1-(2,2,2-trifluoroethyl)benzotriazole;6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)benzotriazole
SMILESFC(F)(F)COc1ccc(-c2ccc3nnn(CC(F)(F)F)c3c2)cn1.FC(F)(F)Cn1nnc2ccc(-c3ccc(OC4CC(F)(F)C4)nc3)cc21
InChIInChI=1S/C17H13F5N4O.C15H10F6N4O/c18-16(19)6-12(7-16)27-15-4-2-11(8-23-15)10-1-3-13-14(5-10)26(25-24-13)9-17(20,21)22;16-14(17,18)7-25-12-5-9(1-3-11(12)23-24-25)10-2-4-13(22-6-10)26-8-15(19,20)21/h1-5,8,12H,6-7,9H2;1-6H,7-8H2
InChIKeyLKNVNESHVHMLQC-UHFFFAOYSA-N
MW760.57 g/mol
LogP8.23
Rot. Bonds8

About 6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-1-(2,2,2-trifluoroethyl)benzotriazole;6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)benzotriazole

6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-1-(2,2,2-trifluoroethyl)benzotriazole;6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)benzotriazole (PubChem CID 142449950) has the molecular formula C32H23F11N8O2 and a molecular weight of 760.57 g/mol. Its IUPAC name is 6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-1-(2,2,2-trifluoroethyl)benzotriazole;6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)benzotriazole.

Molecular Properties

Compound Name6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-1-(2,2,2-trifluoroethyl)benzotriazole;6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)benzotriazole
PubChem CID142449950
Molecular FormulaC32H23F11N8O2
Molecular Weight760.57 g/mol
Exact Mass760.18
IUPAC Name6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-1-(2,2,2-trifluoroethyl)benzotriazole;6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)benzotriazole
SMILESFC(F)(F)COc1ccc(-c2ccc3nnn(CC(F)(F)F)c3c2)cn1.FC(F)(F)Cn1nnc2ccc(-c3ccc(OC4CC(F)(F)C4)nc3)cc21
InChIInChI=1S/C17H13F5N4O.C15H10F6N4O/c18-16(19)6-12(7-16)27-15-4-2-11(8-23-15)10-1-3-13-14(5-10)26(25-24-13)9-17(20,21)22;16-14(17,18)7-25-12-5-9(1-3-11(12)23-24-25)10-2-4-13(22-6-10)26-8-15(19,20)21/h1-5,8,12H,6-7,9H2;1-6H,7-8H2
InChIKeyLKNVNESHVHMLQC-UHFFFAOYSA-N
XLogP8.23
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.57
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-1-(2,2,2-trifluoroethyl)benzotriazole;6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)benzotriazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-1-(2,2,2-trifluoroethyl)benzotriazole;6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)benzotriazole?
The IUPAC name of 6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-1-(2,2,2-trifluoroethyl)benzotriazole;6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)benzotriazole (CID 142449950) is 6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-1-(2,2,2-trifluoroethyl)benzotriazole;6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)benzotriazole.
What is the SMILES notation for 6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-1-(2,2,2-trifluoroethyl)benzotriazole;6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)benzotriazole?
The canonical SMILES for 6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-1-(2,2,2-trifluoroethyl)benzotriazole;6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)benzotriazole is FC(F)(F)COc1ccc(-c2ccc3nnn(CC(F)(F)F)c3c2)cn1.FC(F)(F)Cn1nnc2ccc(-c3ccc(OC4CC(F)(F)C4)nc3)cc21.
What is the InChIKey of 6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-1-(2,2,2-trifluoroethyl)benzotriazole;6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)benzotriazole?
The InChIKey is LKNVNESHVHMLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F5N4O.C15H10F6N4O/c18-16(19)6-12(7-16)27-15-4-2-11(8-23-15)10-1-3-13-14(5-10)26(25-24-13)9-17(20,21)22;16-14(17,18)7-25-12-5-9(1-3-11(12)23-24-25)10-2-4-13(22-6-10)26-8-15(19,20)21/h1-5,8,12H,6-7,9H2;1-6H,7-8H2.
What are the key properties of 6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-1-(2,2,2-trifluoroethyl)benzotriazole;6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)benzotriazole?
6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-1-(2,2,2-trifluoroethyl)benzotriazole;6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)benzotriazole has a molecular weight of 760.57 g/mol, XLogP of 8.23, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-1-(2,2,2-trifluoroethyl)benzotriazole;6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)benzotriazole is sourced from PubChem (CID 142449950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).