1-[3-[4-(benzylamino)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol

C21H16F3N3O2 — CID 118397131

IUPAC1-[3-[4-(benzylamino)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol
SMILESOC(c1cccc(-c2cc(NCc3ccccc3)c3nonc3c2)c1)C(F)(F)F
InChIInChI=1S/C21H16F3N3O2/c22-21(23,24)20(28)15-8-4-7-14(9-15)16-10-17(19-18(11-16)26-29-27-19)25-12-13-5-2-1-3-6-13/h1-11,20,25,28H,12H2
InChIKeyJXTHBJOZAGGLDH-UHFFFAOYSA-N
MW399.37 g/mol
LogP5.10
Rot. Bonds5

About 1-[3-[4-(benzylamino)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol

1-[3-[4-(benzylamino)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol (PubChem CID 118397131) has the molecular formula C21H16F3N3O2 and a molecular weight of 399.37 g/mol. Its IUPAC name is 1-[3-[4-(benzylamino)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[3-[4-(benzylamino)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol
PubChem CID118397131
Molecular FormulaC21H16F3N3O2
Molecular Weight399.37 g/mol
Exact Mass399.12
IUPAC Name1-[3-[4-(benzylamino)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol
SMILESOC(c1cccc(-c2cc(NCc3ccccc3)c3nonc3c2)c1)C(F)(F)F
InChIInChI=1S/C21H16F3N3O2/c22-21(23,24)20(28)15-8-4-7-14(9-15)16-10-17(19-18(11-16)26-29-27-19)25-12-13-5-2-1-3-6-13/h1-11,20,25,28H,12H2
InChIKeyJXTHBJOZAGGLDH-UHFFFAOYSA-N
XLogP5.10
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.37
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(benzylamino)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[3-[4-(benzylamino)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol (CID 118397131) is 1-[3-[4-(benzylamino)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[3-[4-(benzylamino)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[3-[4-(benzylamino)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol is OC(c1cccc(-c2cc(NCc3ccccc3)c3nonc3c2)c1)C(F)(F)F.
What is the InChIKey of 1-[3-[4-(benzylamino)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol?
The InChIKey is JXTHBJOZAGGLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2/c22-21(23,24)20(28)15-8-4-7-14(9-15)16-10-17(19-18(11-16)26-29-27-19)25-12-13-5-2-1-3-6-13/h1-11,20,25,28H,12H2.
What are the key properties of 1-[3-[4-(benzylamino)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol?
1-[3-[4-(benzylamino)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol has a molecular weight of 399.37 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(benzylamino)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 118397131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).