5-[4-(1,1-difluoroethoxy)phenyl]-3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]-1,2-benzoxazole

C21H20F2N4O3 — CID 144869551

IUPAC5-[4-(1,1-difluoroethoxy)phenyl]-3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]-1,2-benzoxazole
SMILESCc1nc(C)n(CCOc2noc3ccc(-c4ccc(OC(C)(F)F)cc4)cc23)n1
InChIInChI=1S/C21H20F2N4O3/c1-13-24-14(2)27(25-13)10-11-28-20-18-12-16(6-9-19(18)30-26-20)15-4-7-17(8-5-15)29-21(3,22)23/h4-9,12H,10-11H2,1-3H3
InChIKeyRWOMDDUUOLBFSJ-UHFFFAOYSA-N
MW414.41 g/mol
LogP4.77
Rot. Bonds7

About 5-[4-(1,1-difluoroethoxy)phenyl]-3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]-1,2-benzoxazole

5-[4-(1,1-difluoroethoxy)phenyl]-3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]-1,2-benzoxazole (PubChem CID 144869551) has the molecular formula C21H20F2N4O3 and a molecular weight of 414.41 g/mol. Its IUPAC name is 5-[4-(1,1-difluoroethoxy)phenyl]-3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]-1,2-benzoxazole.

Molecular Properties

Compound Name5-[4-(1,1-difluoroethoxy)phenyl]-3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]-1,2-benzoxazole
PubChem CID144869551
Molecular FormulaC21H20F2N4O3
Molecular Weight414.41 g/mol
Exact Mass414.15
IUPAC Name5-[4-(1,1-difluoroethoxy)phenyl]-3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]-1,2-benzoxazole
SMILESCc1nc(C)n(CCOc2noc3ccc(-c4ccc(OC(C)(F)F)cc4)cc23)n1
InChIInChI=1S/C21H20F2N4O3/c1-13-24-14(2)27(25-13)10-11-28-20-18-12-16(6-9-19(18)30-26-20)15-4-7-17(8-5-15)29-21(3,22)23/h4-9,12H,10-11H2,1-3H3
InChIKeyRWOMDDUUOLBFSJ-UHFFFAOYSA-N
XLogP4.77
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,1-difluoroethoxy)phenyl]-3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]-1,2-benzoxazole?
The IUPAC name of 5-[4-(1,1-difluoroethoxy)phenyl]-3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]-1,2-benzoxazole (CID 144869551) is 5-[4-(1,1-difluoroethoxy)phenyl]-3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]-1,2-benzoxazole.
What is the SMILES notation for 5-[4-(1,1-difluoroethoxy)phenyl]-3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]-1,2-benzoxazole?
The canonical SMILES for 5-[4-(1,1-difluoroethoxy)phenyl]-3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]-1,2-benzoxazole is Cc1nc(C)n(CCOc2noc3ccc(-c4ccc(OC(C)(F)F)cc4)cc23)n1.
What is the InChIKey of 5-[4-(1,1-difluoroethoxy)phenyl]-3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]-1,2-benzoxazole?
The InChIKey is RWOMDDUUOLBFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O3/c1-13-24-14(2)27(25-13)10-11-28-20-18-12-16(6-9-19(18)30-26-20)15-4-7-17(8-5-15)29-21(3,22)23/h4-9,12H,10-11H2,1-3H3.
What are the key properties of 5-[4-(1,1-difluoroethoxy)phenyl]-3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]-1,2-benzoxazole?
5-[4-(1,1-difluoroethoxy)phenyl]-3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]-1,2-benzoxazole has a molecular weight of 414.41 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,1-difluoroethoxy)phenyl]-3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]-1,2-benzoxazole is sourced from PubChem (CID 144869551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).