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

C22H16F3N3O2 — CID 73389238

IUPAC1-[3-[4-(1,3-dihydroisoindol-2-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol
SMILESOC(c1cccc(-c2cc(N3Cc4ccccc4C3)c3nonc3c2)c1)C(F)(F)F
InChIInChI=1S/C22H16F3N3O2/c23-22(24,25)21(29)14-7-3-6-13(8-14)17-9-18-20(27-30-26-18)19(10-17)28-11-15-4-1-2-5-16(15)12-28/h1-10,21,29H,11-12H2
InChIKeyFTMRHBPENDJRMM-UHFFFAOYSA-N
MW411.38 g/mol
LogP5.01
Rot. Bonds3

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

1-[3-[4-(1,3-dihydroisoindol-2-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol (PubChem CID 73389238) has the molecular formula C22H16F3N3O2 and a molecular weight of 411.38 g/mol. Its IUPAC name is 1-[3-[4-(1,3-dihydroisoindol-2-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[3-[4-(1,3-dihydroisoindol-2-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol
PubChem CID73389238
Molecular FormulaC22H16F3N3O2
Molecular Weight411.38 g/mol
Exact Mass411.12
IUPAC Name1-[3-[4-(1,3-dihydroisoindol-2-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol
SMILESOC(c1cccc(-c2cc(N3Cc4ccccc4C3)c3nonc3c2)c1)C(F)(F)F
InChIInChI=1S/C22H16F3N3O2/c23-22(24,25)21(29)14-7-3-6-13(8-14)17-9-18-20(27-30-26-18)19(10-17)28-11-15-4-1-2-5-16(15)12-28/h1-10,21,29H,11-12H2
InChIKeyFTMRHBPENDJRMM-UHFFFAOYSA-N
XLogP5.01
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.38
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[4-(1,3-dihydroisoindol-2-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(1,3-dihydroisoindol-2-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[3-[4-(1,3-dihydroisoindol-2-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol (CID 73389238) is 1-[3-[4-(1,3-dihydroisoindol-2-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[3-[4-(1,3-dihydroisoindol-2-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[3-[4-(1,3-dihydroisoindol-2-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol is OC(c1cccc(-c2cc(N3Cc4ccccc4C3)c3nonc3c2)c1)C(F)(F)F.
What is the InChIKey of 1-[3-[4-(1,3-dihydroisoindol-2-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol?
The InChIKey is FTMRHBPENDJRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2/c23-22(24,25)21(29)14-7-3-6-13(8-14)17-9-18-20(27-30-26-18)19(10-17)28-11-15-4-1-2-5-16(15)12-28/h1-10,21,29H,11-12H2.
What are the key properties of 1-[3-[4-(1,3-dihydroisoindol-2-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol?
1-[3-[4-(1,3-dihydroisoindol-2-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol has a molecular weight of 411.38 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(1,3-dihydroisoindol-2-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 73389238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).