5-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)imidazol-1-yl]-1,2-benzoxazole

C18H9F6N3O2 — CID 118161979

IUPAC5-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)imidazol-1-yl]-1,2-benzoxazole
SMILESFC(F)(F)Oc1ccc(-c2ccc3onc(-n4cnc(C(F)(F)F)c4)c3c2)cc1
InChIInChI=1S/C18H9F6N3O2/c19-17(20,21)15-8-27(9-25-15)16-13-7-11(3-6-14(13)29-26-16)10-1-4-12(5-2-10)28-18(22,23)24/h1-9H
InChIKeyRXUDRXVZEYVFNV-UHFFFAOYSA-N
MW413.28 g/mol
LogP5.60
Rot. Bonds3

About 5-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)imidazol-1-yl]-1,2-benzoxazole

5-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)imidazol-1-yl]-1,2-benzoxazole (PubChem CID 118161979) has the molecular formula C18H9F6N3O2 and a molecular weight of 413.28 g/mol. Its IUPAC name is 5-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)imidazol-1-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name5-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)imidazol-1-yl]-1,2-benzoxazole
PubChem CID118161979
Molecular FormulaC18H9F6N3O2
Molecular Weight413.28 g/mol
Exact Mass413.06
IUPAC Name5-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)imidazol-1-yl]-1,2-benzoxazole
SMILESFC(F)(F)Oc1ccc(-c2ccc3onc(-n4cnc(C(F)(F)F)c4)c3c2)cc1
InChIInChI=1S/C18H9F6N3O2/c19-17(20,21)15-8-27(9-25-15)16-13-7-11(3-6-14(13)29-26-16)10-1-4-12(5-2-10)28-18(22,23)24/h1-9H
InChIKeyRXUDRXVZEYVFNV-UHFFFAOYSA-N
XLogP5.60
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.28
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)imidazol-1-yl]-1,2-benzoxazole?
The IUPAC name of 5-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)imidazol-1-yl]-1,2-benzoxazole (CID 118161979) is 5-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)imidazol-1-yl]-1,2-benzoxazole.
What is the SMILES notation for 5-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)imidazol-1-yl]-1,2-benzoxazole?
The canonical SMILES for 5-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)imidazol-1-yl]-1,2-benzoxazole is FC(F)(F)Oc1ccc(-c2ccc3onc(-n4cnc(C(F)(F)F)c4)c3c2)cc1.
What is the InChIKey of 5-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)imidazol-1-yl]-1,2-benzoxazole?
The InChIKey is RXUDRXVZEYVFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F6N3O2/c19-17(20,21)15-8-27(9-25-15)16-13-7-11(3-6-14(13)29-26-16)10-1-4-12(5-2-10)28-18(22,23)24/h1-9H.
What are the key properties of 5-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)imidazol-1-yl]-1,2-benzoxazole?
5-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)imidazol-1-yl]-1,2-benzoxazole has a molecular weight of 413.28 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)imidazol-1-yl]-1,2-benzoxazole is sourced from PubChem (CID 118161979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).