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

C12H13ClFNO3S — CID 118540447

IUPAC2-tert-butyl-6-chloro-7-(fluoromethylsulfonyl)-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)CF)c2o1
InChIInChI=1S/C12H13ClFNO3S/c1-12(2,3)11-15-8-5-4-7(13)10(9(8)18-11)19(16,17)6-14/h4-5H,6H2,1-3H3
InChIKeyILCRFVUSCVUEBF-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.48
Rot. Bonds2

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

2-tert-butyl-6-chloro-7-(fluoromethylsulfonyl)-1,3-benzoxazole (PubChem CID 118540447) has the molecular formula C12H13ClFNO3S and a molecular weight of 305.76 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-7-(fluoromethylsulfonyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-7-(fluoromethylsulfonyl)-1,3-benzoxazole
PubChem CID118540447
Molecular FormulaC12H13ClFNO3S
Molecular Weight305.76 g/mol
Exact Mass305.03
IUPAC Name2-tert-butyl-6-chloro-7-(fluoromethylsulfonyl)-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)CF)c2o1
InChIInChI=1S/C12H13ClFNO3S/c1-12(2,3)11-15-8-5-4-7(13)10(9(8)18-11)19(16,17)6-14/h4-5H,6H2,1-3H3
InChIKeyILCRFVUSCVUEBF-UHFFFAOYSA-N
XLogP3.48
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.48
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-(fluoromethylsulfonyl)-1,3-benzoxazole?
The IUPAC name of 2-tert-butyl-6-chloro-7-(fluoromethylsulfonyl)-1,3-benzoxazole (CID 118540447) is 2-tert-butyl-6-chloro-7-(fluoromethylsulfonyl)-1,3-benzoxazole.
What is the SMILES notation for 2-tert-butyl-6-chloro-7-(fluoromethylsulfonyl)-1,3-benzoxazole?
The canonical SMILES for 2-tert-butyl-6-chloro-7-(fluoromethylsulfonyl)-1,3-benzoxazole is CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)CF)c2o1.
What is the InChIKey of 2-tert-butyl-6-chloro-7-(fluoromethylsulfonyl)-1,3-benzoxazole?
The InChIKey is ILCRFVUSCVUEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO3S/c1-12(2,3)11-15-8-5-4-7(13)10(9(8)18-11)19(16,17)6-14/h4-5H,6H2,1-3H3.
What are the key properties of 2-tert-butyl-6-chloro-7-(fluoromethylsulfonyl)-1,3-benzoxazole?
2-tert-butyl-6-chloro-7-(fluoromethylsulfonyl)-1,3-benzoxazole has a molecular weight of 305.76 g/mol, XLogP of 3.48, 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-(fluoromethylsulfonyl)-1,3-benzoxazole is sourced from PubChem (CID 118540447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).