7-(4-methyl-2-pyridinyl)-3-(2,2,2-trifluoroethylsulfanyl)-1,2-benzoxazole

C15H11F3N2OS — CID 89478840

IUPAC7-(4-methyl-2-pyridinyl)-3-(2,2,2-trifluoroethylsulfanyl)-1,2-benzoxazole
SMILESCc1ccnc(-c2cccc3c(SCC(F)(F)F)noc23)c1
InChIInChI=1S/C15H11F3N2OS/c1-9-5-6-19-12(7-9)10-3-2-4-11-13(10)21-20-14(11)22-8-15(16,17)18/h2-7H,8H2,1H3
InChIKeyQAFCSOBQWZBVCI-UHFFFAOYSA-N
MW324.33 g/mol
LogP4.85
Rot. Bonds3

About 7-(4-methyl-2-pyridinyl)-3-(2,2,2-trifluoroethylsulfanyl)-1,2-benzoxazole

7-(4-methyl-2-pyridinyl)-3-(2,2,2-trifluoroethylsulfanyl)-1,2-benzoxazole (PubChem CID 89478840) has the molecular formula C15H11F3N2OS and a molecular weight of 324.33 g/mol. Its IUPAC name is 7-(4-methyl-2-pyridinyl)-3-(2,2,2-trifluoroethylsulfanyl)-1,2-benzoxazole.

Molecular Properties

Compound Name7-(4-methyl-2-pyridinyl)-3-(2,2,2-trifluoroethylsulfanyl)-1,2-benzoxazole
PubChem CID89478840
Molecular FormulaC15H11F3N2OS
Molecular Weight324.33 g/mol
Exact Mass324.05
IUPAC Name7-(4-methyl-2-pyridinyl)-3-(2,2,2-trifluoroethylsulfanyl)-1,2-benzoxazole
SMILESCc1ccnc(-c2cccc3c(SCC(F)(F)F)noc23)c1
InChIInChI=1S/C15H11F3N2OS/c1-9-5-6-19-12(7-9)10-3-2-4-11-13(10)21-20-14(11)22-8-15(16,17)18/h2-7H,8H2,1H3
InChIKeyQAFCSOBQWZBVCI-UHFFFAOYSA-N
XLogP4.85
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methyl-2-pyridinyl)-3-(2,2,2-trifluoroethylsulfanyl)-1,2-benzoxazole?
The IUPAC name of 7-(4-methyl-2-pyridinyl)-3-(2,2,2-trifluoroethylsulfanyl)-1,2-benzoxazole (CID 89478840) is 7-(4-methyl-2-pyridinyl)-3-(2,2,2-trifluoroethylsulfanyl)-1,2-benzoxazole.
What is the SMILES notation for 7-(4-methyl-2-pyridinyl)-3-(2,2,2-trifluoroethylsulfanyl)-1,2-benzoxazole?
The canonical SMILES for 7-(4-methyl-2-pyridinyl)-3-(2,2,2-trifluoroethylsulfanyl)-1,2-benzoxazole is Cc1ccnc(-c2cccc3c(SCC(F)(F)F)noc23)c1.
What is the InChIKey of 7-(4-methyl-2-pyridinyl)-3-(2,2,2-trifluoroethylsulfanyl)-1,2-benzoxazole?
The InChIKey is QAFCSOBQWZBVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2OS/c1-9-5-6-19-12(7-9)10-3-2-4-11-13(10)21-20-14(11)22-8-15(16,17)18/h2-7H,8H2,1H3.
What are the key properties of 7-(4-methyl-2-pyridinyl)-3-(2,2,2-trifluoroethylsulfanyl)-1,2-benzoxazole?
7-(4-methyl-2-pyridinyl)-3-(2,2,2-trifluoroethylsulfanyl)-1,2-benzoxazole has a molecular weight of 324.33 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methyl-2-pyridinyl)-3-(2,2,2-trifluoroethylsulfanyl)-1,2-benzoxazole is sourced from PubChem (CID 89478840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).