3-[(4-fluoro-3-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1,3-benzoxazole-2-thione

C15H9F4NO2S — CID 91971983

IUPAC3-[(4-fluoro-3-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1,3-benzoxazole-2-thione
SMILESOc1cc(Cn2c(=S)oc3ccc(C(F)(F)F)cc32)ccc1F
InChIInChI=1S/C15H9F4NO2S/c16-10-3-1-8(5-12(10)21)7-20-11-6-9(15(17,18)19)2-4-13(11)22-14(20)23/h1-6,21H,7H2
InChIKeyXDZGCFLWJNQEBK-UHFFFAOYSA-N
MW343.30 g/mol
LogP4.88
Rot. Bonds2

About 3-[(4-fluoro-3-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1,3-benzoxazole-2-thione

3-[(4-fluoro-3-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1,3-benzoxazole-2-thione (PubChem CID 91971983) has the molecular formula C15H9F4NO2S and a molecular weight of 343.30 g/mol. Its IUPAC name is 3-[(4-fluoro-3-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name3-[(4-fluoro-3-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1,3-benzoxazole-2-thione
PubChem CID91971983
Molecular FormulaC15H9F4NO2S
Molecular Weight343.30 g/mol
Exact Mass343.03
IUPAC Name3-[(4-fluoro-3-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1,3-benzoxazole-2-thione
SMILESOc1cc(Cn2c(=S)oc3ccc(C(F)(F)F)cc32)ccc1F
InChIInChI=1S/C15H9F4NO2S/c16-10-3-1-8(5-12(10)21)7-20-11-6-9(15(17,18)19)2-4-13(11)22-14(20)23/h1-6,21H,7H2
InChIKeyXDZGCFLWJNQEBK-UHFFFAOYSA-N
XLogP4.88
TPSA38.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-3-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1,3-benzoxazole-2-thione?
The IUPAC name of 3-[(4-fluoro-3-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1,3-benzoxazole-2-thione (CID 91971983) is 3-[(4-fluoro-3-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1,3-benzoxazole-2-thione.
What is the SMILES notation for 3-[(4-fluoro-3-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1,3-benzoxazole-2-thione?
The canonical SMILES for 3-[(4-fluoro-3-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1,3-benzoxazole-2-thione is Oc1cc(Cn2c(=S)oc3ccc(C(F)(F)F)cc32)ccc1F.
What is the InChIKey of 3-[(4-fluoro-3-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1,3-benzoxazole-2-thione?
The InChIKey is XDZGCFLWJNQEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F4NO2S/c16-10-3-1-8(5-12(10)21)7-20-11-6-9(15(17,18)19)2-4-13(11)22-14(20)23/h1-6,21H,7H2.
What are the key properties of 3-[(4-fluoro-3-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1,3-benzoxazole-2-thione?
3-[(4-fluoro-3-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1,3-benzoxazole-2-thione has a molecular weight of 343.30 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-3-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1,3-benzoxazole-2-thione is sourced from PubChem (CID 91971983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).