1-(1-benzyl-4,5-dihydrobenzo[g]indazol-3-yl)-2,2,2-trifluoroethanone

C20H15F3N2O — CID 134834288

IUPAC1-(1-benzyl-4,5-dihydrobenzo[g]indazol-3-yl)-2,2,2-trifluoroethanone
SMILESO=C(c1nn(Cc2ccccc2)c2c1CCc1ccccc1-2)C(F)(F)F
InChIInChI=1S/C20H15F3N2O/c21-20(22,23)19(26)17-16-11-10-14-8-4-5-9-15(14)18(16)25(24-17)12-13-6-2-1-3-7-13/h1-9H,10-12H2
InChIKeyOFPOCYFPBFKCBY-UHFFFAOYSA-N
MW356.35 g/mol
LogP4.44
Rot. Bonds3

About 1-(1-benzyl-4,5-dihydrobenzo[g]indazol-3-yl)-2,2,2-trifluoroethanone

1-(1-benzyl-4,5-dihydrobenzo[g]indazol-3-yl)-2,2,2-trifluoroethanone (PubChem CID 134834288) has the molecular formula C20H15F3N2O and a molecular weight of 356.35 g/mol. Its IUPAC name is 1-(1-benzyl-4,5-dihydrobenzo[g]indazol-3-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(1-benzyl-4,5-dihydrobenzo[g]indazol-3-yl)-2,2,2-trifluoroethanone
PubChem CID134834288
Molecular FormulaC20H15F3N2O
Molecular Weight356.35 g/mol
Exact Mass356.11
IUPAC Name1-(1-benzyl-4,5-dihydrobenzo[g]indazol-3-yl)-2,2,2-trifluoroethanone
SMILESO=C(c1nn(Cc2ccccc2)c2c1CCc1ccccc1-2)C(F)(F)F
InChIInChI=1S/C20H15F3N2O/c21-20(22,23)19(26)17-16-11-10-14-8-4-5-9-15(14)18(16)25(24-17)12-13-6-2-1-3-7-13/h1-9H,10-12H2
InChIKeyOFPOCYFPBFKCBY-UHFFFAOYSA-N
XLogP4.44
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-4,5-dihydrobenzo[g]indazol-3-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(1-benzyl-4,5-dihydrobenzo[g]indazol-3-yl)-2,2,2-trifluoroethanone (CID 134834288) is 1-(1-benzyl-4,5-dihydrobenzo[g]indazol-3-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(1-benzyl-4,5-dihydrobenzo[g]indazol-3-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(1-benzyl-4,5-dihydrobenzo[g]indazol-3-yl)-2,2,2-trifluoroethanone is O=C(c1nn(Cc2ccccc2)c2c1CCc1ccccc1-2)C(F)(F)F.
What is the InChIKey of 1-(1-benzyl-4,5-dihydrobenzo[g]indazol-3-yl)-2,2,2-trifluoroethanone?
The InChIKey is OFPOCYFPBFKCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O/c21-20(22,23)19(26)17-16-11-10-14-8-4-5-9-15(14)18(16)25(24-17)12-13-6-2-1-3-7-13/h1-9H,10-12H2.
What are the key properties of 1-(1-benzyl-4,5-dihydrobenzo[g]indazol-3-yl)-2,2,2-trifluoroethanone?
1-(1-benzyl-4,5-dihydrobenzo[g]indazol-3-yl)-2,2,2-trifluoroethanone has a molecular weight of 356.35 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-4,5-dihydrobenzo[g]indazol-3-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 134834288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).