2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfonyl)-1,3-benzoxazole

C13H13ClF3NO3S — CID 118540673

IUPAC2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfonyl)-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)CC(F)(F)F)c2o1
InChIInChI=1S/C13H13ClF3NO3S/c1-12(2,3)11-18-8-5-4-7(14)10(9(8)21-11)22(19,20)6-13(15,16)17/h4-5H,6H2,1-3H3
InChIKeyYFWWZFIFQJLPJO-UHFFFAOYSA-N
MW355.77 g/mol
LogP4.11
Rot. Bonds2

About 2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfonyl)-1,3-benzoxazole

2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfonyl)-1,3-benzoxazole (PubChem CID 118540673) has the molecular formula C13H13ClF3NO3S and a molecular weight of 355.77 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfonyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfonyl)-1,3-benzoxazole
PubChem CID118540673
Molecular FormulaC13H13ClF3NO3S
Molecular Weight355.77 g/mol
Exact Mass355.03
IUPAC Name2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfonyl)-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)CC(F)(F)F)c2o1
InChIInChI=1S/C13H13ClF3NO3S/c1-12(2,3)11-18-8-5-4-7(14)10(9(8)21-11)22(19,20)6-13(15,16)17/h4-5H,6H2,1-3H3
InChIKeyYFWWZFIFQJLPJO-UHFFFAOYSA-N
XLogP4.11
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.77
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfonyl)-1,3-benzoxazole?
The IUPAC name of 2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfonyl)-1,3-benzoxazole (CID 118540673) is 2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfonyl)-1,3-benzoxazole.
What is the SMILES notation for 2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfonyl)-1,3-benzoxazole?
The canonical SMILES for 2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfonyl)-1,3-benzoxazole is CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)CC(F)(F)F)c2o1.
What is the InChIKey of 2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfonyl)-1,3-benzoxazole?
The InChIKey is YFWWZFIFQJLPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO3S/c1-12(2,3)11-18-8-5-4-7(14)10(9(8)21-11)22(19,20)6-13(15,16)17/h4-5H,6H2,1-3H3.
What are the key properties of 2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfonyl)-1,3-benzoxazole?
2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfonyl)-1,3-benzoxazole has a molecular weight of 355.77 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfonyl)-1,3-benzoxazole is sourced from PubChem (CID 118540673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).