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

C22H17F4N3O2 — CID 73389078

IUPAC2,2,2-trifluoro-1-[3-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
SMILESCN(Cc1ccc(F)cc1)c1cc(-c2cccc(C(O)C(F)(F)F)c2)cc2nonc12
InChIInChI=1S/C22H17F4N3O2/c1-29(12-13-5-7-17(23)8-6-13)19-11-16(10-18-20(19)28-31-27-18)14-3-2-4-15(9-14)21(30)22(24,25)26/h2-11,21,30H,12H2,1H3
InChIKeyZPIKJDNNRHAOKX-UHFFFAOYSA-N
MW431.39 g/mol
LogP5.26
Rot. Bonds5

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

2,2,2-trifluoro-1-[3-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol (PubChem CID 73389078) has the molecular formula C22H17F4N3O2 and a molecular weight of 431.39 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
PubChem CID73389078
Molecular FormulaC22H17F4N3O2
Molecular Weight431.39 g/mol
Exact Mass431.13
IUPAC Name2,2,2-trifluoro-1-[3-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
SMILESCN(Cc1ccc(F)cc1)c1cc(-c2cccc(C(O)C(F)(F)F)c2)cc2nonc12
InChIInChI=1S/C22H17F4N3O2/c1-29(12-13-5-7-17(23)8-6-13)19-11-16(10-18-20(19)28-31-27-18)14-3-2-4-15(9-14)21(30)22(24,25)26/h2-11,21,30H,12H2,1H3
InChIKeyZPIKJDNNRHAOKX-UHFFFAOYSA-N
XLogP5.26
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.39
LogP ≤ 55.26
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-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[3-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol (CID 73389078) is 2,2,2-trifluoro-1-[3-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[3-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol is CN(Cc1ccc(F)cc1)c1cc(-c2cccc(C(O)C(F)(F)F)c2)cc2nonc12.
What is the InChIKey of 2,2,2-trifluoro-1-[3-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The InChIKey is ZPIKJDNNRHAOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N3O2/c1-29(12-13-5-7-17(23)8-6-13)19-11-16(10-18-20(19)28-31-27-18)14-3-2-4-15(9-14)21(30)22(24,25)26/h2-11,21,30H,12H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[3-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
2,2,2-trifluoro-1-[3-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol has a molecular weight of 431.39 g/mol, XLogP of 5.26, 5 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-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol is sourced from PubChem (CID 73389078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).