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

C16H13F4N3O2 — CID 118391485

IUPAC2,2,2-trifluoro-1-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]ethanol
SMILESCN(Cc1ccc(F)cc1)c1cc(C(O)C(F)(F)F)cc2nonc12
InChIInChI=1S/C16H13F4N3O2/c1-23(8-9-2-4-11(17)5-3-9)13-7-10(15(24)16(18,19)20)6-12-14(13)22-25-21-12/h2-7,15,24H,8H2,1H3
InChIKeyGTMNYXAJEFGKSB-UHFFFAOYSA-N
MW355.29 g/mol
LogP3.59
Rot. Bonds4

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

2,2,2-trifluoro-1-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]ethanol (PubChem CID 118391485) has the molecular formula C16H13F4N3O2 and a molecular weight of 355.29 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]ethanol
PubChem CID118391485
Molecular FormulaC16H13F4N3O2
Molecular Weight355.29 g/mol
Exact Mass355.09
IUPAC Name2,2,2-trifluoro-1-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]ethanol
SMILESCN(Cc1ccc(F)cc1)c1cc(C(O)C(F)(F)F)cc2nonc12
InChIInChI=1S/C16H13F4N3O2/c1-23(8-9-2-4-11(17)5-3-9)13-7-10(15(24)16(18,19)20)6-12-14(13)22-25-21-12/h2-7,15,24H,8H2,1H3
InChIKeyGTMNYXAJEFGKSB-UHFFFAOYSA-N
XLogP3.59
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.29
LogP ≤ 53.59
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-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]ethanol (CID 118391485) is 2,2,2-trifluoro-1-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]ethanol is CN(Cc1ccc(F)cc1)c1cc(C(O)C(F)(F)F)cc2nonc12.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]ethanol?
The InChIKey is GTMNYXAJEFGKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N3O2/c1-23(8-9-2-4-11(17)5-3-9)13-7-10(15(24)16(18,19)20)6-12-14(13)22-25-21-12/h2-7,15,24H,8H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]ethanol?
2,2,2-trifluoro-1-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]ethanol has a molecular weight of 355.29 g/mol, XLogP of 3.59, 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-[4-[(4-fluorophenyl)methyl-methylamino]-2,1,3-benzoxadiazol-6-yl]ethanol is sourced from PubChem (CID 118391485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).