2-[3-(2,2,2-trifluoroethylsulfanyl)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole

C15H8F6N2OS — CID 86651042

IUPAC2-[3-(2,2,2-trifluoroethylsulfanyl)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole
SMILESFC(F)(F)CSc1cnccc1-c1nc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C15H8F6N2OS/c16-14(17,18)7-25-12-6-22-4-3-9(12)13-23-10-5-8(15(19,20)21)1-2-11(10)24-13/h1-6H,7H2
InChIKeyHZXLMHPSPSGZDV-UHFFFAOYSA-N
MW378.30 g/mol
LogP5.56
Rot. Bonds3

About 2-[3-(2,2,2-trifluoroethylsulfanyl)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole

2-[3-(2,2,2-trifluoroethylsulfanyl)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 86651042) has the molecular formula C15H8F6N2OS and a molecular weight of 378.30 g/mol. Its IUPAC name is 2-[3-(2,2,2-trifluoroethylsulfanyl)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-(2,2,2-trifluoroethylsulfanyl)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole
PubChem CID86651042
Molecular FormulaC15H8F6N2OS
Molecular Weight378.30 g/mol
Exact Mass378.03
IUPAC Name2-[3-(2,2,2-trifluoroethylsulfanyl)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole
SMILESFC(F)(F)CSc1cnccc1-c1nc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C15H8F6N2OS/c16-14(17,18)7-25-12-6-22-4-3-9(12)13-23-10-5-8(15(19,20)21)1-2-11(10)24-13/h1-6H,7H2
InChIKeyHZXLMHPSPSGZDV-UHFFFAOYSA-N
XLogP5.56
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.30
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2,2-trifluoroethylsulfanyl)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 2-[3-(2,2,2-trifluoroethylsulfanyl)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole (CID 86651042) is 2-[3-(2,2,2-trifluoroethylsulfanyl)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-[3-(2,2,2-trifluoroethylsulfanyl)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 2-[3-(2,2,2-trifluoroethylsulfanyl)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole is FC(F)(F)CSc1cnccc1-c1nc2cc(C(F)(F)F)ccc2o1.
What is the InChIKey of 2-[3-(2,2,2-trifluoroethylsulfanyl)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is HZXLMHPSPSGZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F6N2OS/c16-14(17,18)7-25-12-6-22-4-3-9(12)13-23-10-5-8(15(19,20)21)1-2-11(10)24-13/h1-6H,7H2.
What are the key properties of 2-[3-(2,2,2-trifluoroethylsulfanyl)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole?
2-[3-(2,2,2-trifluoroethylsulfanyl)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 378.30 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2,2-trifluoroethylsulfanyl)-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 86651042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).