2-[6-fluoro-3-[4-(trifluoromethoxy)phenyl]benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C21H16F4N4O3 — CID 19430918

IUPAC2-[6-fluoro-3-[4-(trifluoromethoxy)phenyl]benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1c1cc2c(cc1F)nnn2-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H16F4N4O3/c22-15-9-16-18(10-17(15)28-19(30)13-3-1-2-4-14(13)20(28)31)29(27-26-16)11-5-7-12(8-6-11)32-21(23,24)25/h5-10,13-14H,1-4H2
InChIKeyQWUOMVALWONVFB-UHFFFAOYSA-N
MW448.38 g/mol
LogP4.14
Rot. Bonds3

About 2-[6-fluoro-3-[4-(trifluoromethoxy)phenyl]benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[6-fluoro-3-[4-(trifluoromethoxy)phenyl]benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 19430918) has the molecular formula C21H16F4N4O3 and a molecular weight of 448.38 g/mol. Its IUPAC name is 2-[6-fluoro-3-[4-(trifluoromethoxy)phenyl]benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-fluoro-3-[4-(trifluoromethoxy)phenyl]benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID19430918
Molecular FormulaC21H16F4N4O3
Molecular Weight448.38 g/mol
Exact Mass448.12
IUPAC Name2-[6-fluoro-3-[4-(trifluoromethoxy)phenyl]benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1c1cc2c(cc1F)nnn2-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H16F4N4O3/c22-15-9-16-18(10-17(15)28-19(30)13-3-1-2-4-14(13)20(28)31)29(27-26-16)11-5-7-12(8-6-11)32-21(23,24)25/h5-10,13-14H,1-4H2
InChIKeyQWUOMVALWONVFB-UHFFFAOYSA-N
XLogP4.14
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.38
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-3-[4-(trifluoromethoxy)phenyl]benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[6-fluoro-3-[4-(trifluoromethoxy)phenyl]benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 19430918) is 2-[6-fluoro-3-[4-(trifluoromethoxy)phenyl]benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[6-fluoro-3-[4-(trifluoromethoxy)phenyl]benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[6-fluoro-3-[4-(trifluoromethoxy)phenyl]benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCCCC2C(=O)N1c1cc2c(cc1F)nnn2-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[6-fluoro-3-[4-(trifluoromethoxy)phenyl]benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is QWUOMVALWONVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4O3/c22-15-9-16-18(10-17(15)28-19(30)13-3-1-2-4-14(13)20(28)31)29(27-26-16)11-5-7-12(8-6-11)32-21(23,24)25/h5-10,13-14H,1-4H2.
What are the key properties of 2-[6-fluoro-3-[4-(trifluoromethoxy)phenyl]benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[6-fluoro-3-[4-(trifluoromethoxy)phenyl]benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 448.38 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-3-[4-(trifluoromethoxy)phenyl]benzotriazol-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 19430918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).