2,2,2-trifluoro-1-[3-[4-(4-methylimidazol-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol

C18H13F3N4O2 — CID 118391599

IUPAC2,2,2-trifluoro-1-[3-[4-(4-methylimidazol-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
SMILESCc1cn(-c2cc(-c3cccc(C(O)C(F)(F)F)c3)cc3nonc23)cn1
InChIInChI=1S/C18H13F3N4O2/c1-10-8-25(9-22-10)15-7-13(6-14-16(15)24-27-23-14)11-3-2-4-12(5-11)17(26)18(19,20)21/h2-9,17,26H,1H3
InChIKeyHAUWEYHYXNPAGJ-UHFFFAOYSA-N
MW374.32 g/mol
LogP3.98
Rot. Bonds3

About 2,2,2-trifluoro-1-[3-[4-(4-methylimidazol-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol

2,2,2-trifluoro-1-[3-[4-(4-methylimidazol-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol (PubChem CID 118391599) has the molecular formula C18H13F3N4O2 and a molecular weight of 374.32 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-[4-(4-methylimidazol-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-[4-(4-methylimidazol-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
PubChem CID118391599
Molecular FormulaC18H13F3N4O2
Molecular Weight374.32 g/mol
Exact Mass374.10
IUPAC Name2,2,2-trifluoro-1-[3-[4-(4-methylimidazol-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
SMILESCc1cn(-c2cc(-c3cccc(C(O)C(F)(F)F)c3)cc3nonc23)cn1
InChIInChI=1S/C18H13F3N4O2/c1-10-8-25(9-22-10)15-7-13(6-14-16(15)24-27-23-14)11-3-2-4-12(5-11)17(26)18(19,20)21/h2-9,17,26H,1H3
InChIKeyHAUWEYHYXNPAGJ-UHFFFAOYSA-N
XLogP3.98
TPSA76.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-[4-(4-methylimidazol-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[3-[4-(4-methylimidazol-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol (CID 118391599) is 2,2,2-trifluoro-1-[3-[4-(4-methylimidazol-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-[4-(4-methylimidazol-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[3-[4-(4-methylimidazol-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol is Cc1cn(-c2cc(-c3cccc(C(O)C(F)(F)F)c3)cc3nonc23)cn1.
What is the InChIKey of 2,2,2-trifluoro-1-[3-[4-(4-methylimidazol-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The InChIKey is HAUWEYHYXNPAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O2/c1-10-8-25(9-22-10)15-7-13(6-14-16(15)24-27-23-14)11-3-2-4-12(5-11)17(26)18(19,20)21/h2-9,17,26H,1H3.
What are the key properties of 2,2,2-trifluoro-1-[3-[4-(4-methylimidazol-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
2,2,2-trifluoro-1-[3-[4-(4-methylimidazol-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol has a molecular weight of 374.32 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-[4-(4-methylimidazol-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol is sourced from PubChem (CID 118391599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).