4-(2-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazole

C21H13F4NOS — CID 175784538

IUPAC4-(2-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazole
SMILESFc1ccccc1-c1cccc2oc(SCc3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C21H13F4NOS/c22-17-6-2-1-4-15(17)16-5-3-7-18-19(16)26-20(27-18)28-12-13-8-10-14(11-9-13)21(23,24)25/h1-11H,12H2
InChIKeyWAFRNPNQKIGFRQ-UHFFFAOYSA-N
MW403.40 g/mol
LogP6.95
Rot. Bonds4

About 4-(2-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazole

4-(2-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazole (PubChem CID 175784538) has the molecular formula C21H13F4NOS and a molecular weight of 403.40 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name4-(2-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazole
PubChem CID175784538
Molecular FormulaC21H13F4NOS
Molecular Weight403.40 g/mol
Exact Mass403.07
IUPAC Name4-(2-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazole
SMILESFc1ccccc1-c1cccc2oc(SCc3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C21H13F4NOS/c22-17-6-2-1-4-15(17)16-5-3-7-18-19(16)26-20(27-18)28-12-13-8-10-14(11-9-13)21(23,24)25/h1-11H,12H2
InChIKeyWAFRNPNQKIGFRQ-UHFFFAOYSA-N
XLogP6.95
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.40
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 4-(2-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazole (CID 175784538) is 4-(2-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 4-(2-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 4-(2-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazole is Fc1ccccc1-c1cccc2oc(SCc3ccc(C(F)(F)F)cc3)nc12.
What is the InChIKey of 4-(2-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazole?
The InChIKey is WAFRNPNQKIGFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4NOS/c22-17-6-2-1-4-15(17)16-5-3-7-18-19(16)26-20(27-18)28-12-13-8-10-14(11-9-13)21(23,24)25/h1-11H,12H2.
What are the key properties of 4-(2-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazole?
4-(2-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazole has a molecular weight of 403.40 g/mol, XLogP of 6.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 175784538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).