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

C18H18F3N3O2 — CID 73389162

IUPAC2,2,2-trifluoro-1-[3-[4-[methyl(propan-2-yl)amino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
SMILESCC(C)N(C)c1cc(-c2cccc(C(O)C(F)(F)F)c2)cc2nonc12
InChIInChI=1S/C18H18F3N3O2/c1-10(2)24(3)15-9-13(8-14-16(15)23-26-22-14)11-5-4-6-12(7-11)17(25)18(19,20)21/h4-10,17,25H,1-3H3
InChIKeyPJBXYSDWMTVJEF-UHFFFAOYSA-N
MW365.36 g/mol
LogP4.33
Rot. Bonds4

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

2,2,2-trifluoro-1-[3-[4-[methyl(propan-2-yl)amino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol (PubChem CID 73389162) has the molecular formula C18H18F3N3O2 and a molecular weight of 365.36 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-[4-[methyl(propan-2-yl)amino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-[4-[methyl(propan-2-yl)amino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
PubChem CID73389162
Molecular FormulaC18H18F3N3O2
Molecular Weight365.36 g/mol
Exact Mass365.14
IUPAC Name2,2,2-trifluoro-1-[3-[4-[methyl(propan-2-yl)amino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
SMILESCC(C)N(C)c1cc(-c2cccc(C(O)C(F)(F)F)c2)cc2nonc12
InChIInChI=1S/C18H18F3N3O2/c1-10(2)24(3)15-9-13(8-14-16(15)23-26-22-14)11-5-4-6-12(7-11)17(25)18(19,20)21/h4-10,17,25H,1-3H3
InChIKeyPJBXYSDWMTVJEF-UHFFFAOYSA-N
XLogP4.33
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-[4-[methyl(propan-2-yl)amino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[3-[4-[methyl(propan-2-yl)amino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol (CID 73389162) is 2,2,2-trifluoro-1-[3-[4-[methyl(propan-2-yl)amino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-[4-[methyl(propan-2-yl)amino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[3-[4-[methyl(propan-2-yl)amino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol is CC(C)N(C)c1cc(-c2cccc(C(O)C(F)(F)F)c2)cc2nonc12.
What is the InChIKey of 2,2,2-trifluoro-1-[3-[4-[methyl(propan-2-yl)amino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The InChIKey is PJBXYSDWMTVJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2/c1-10(2)24(3)15-9-13(8-14-16(15)23-26-22-14)11-5-4-6-12(7-11)17(25)18(19,20)21/h4-10,17,25H,1-3H3.
What are the key properties of 2,2,2-trifluoro-1-[3-[4-[methyl(propan-2-yl)amino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
2,2,2-trifluoro-1-[3-[4-[methyl(propan-2-yl)amino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol has a molecular weight of 365.36 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-[4-[methyl(propan-2-yl)amino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol is sourced from PubChem (CID 73389162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).