1-benzyl-3-[3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g]indazole

C25H19F3N2 — CID 102417944

IUPAC1-benzyl-3-[3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g]indazole
SMILESFC(F)(F)c1cccc(-c2nn(Cc3ccccc3)c3c2CCc2ccccc2-3)c1
InChIInChI=1S/C25H19F3N2/c26-25(27,28)20-11-6-10-19(15-20)23-22-14-13-18-9-4-5-12-21(18)24(22)30(29-23)16-17-7-2-1-3-8-17/h1-12,15H,13-14,16H2
InChIKeyZCEHKYXUVSTXKD-UHFFFAOYSA-N
MW404.44 g/mol
LogP6.38
Rot. Bonds3

About 1-benzyl-3-[3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g]indazole

1-benzyl-3-[3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g]indazole (PubChem CID 102417944) has the molecular formula C25H19F3N2 and a molecular weight of 404.44 g/mol. Its IUPAC name is 1-benzyl-3-[3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g]indazole.

Molecular Properties

Compound Name1-benzyl-3-[3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g]indazole
PubChem CID102417944
Molecular FormulaC25H19F3N2
Molecular Weight404.44 g/mol
Exact Mass404.15
IUPAC Name1-benzyl-3-[3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g]indazole
SMILESFC(F)(F)c1cccc(-c2nn(Cc3ccccc3)c3c2CCc2ccccc2-3)c1
InChIInChI=1S/C25H19F3N2/c26-25(27,28)20-11-6-10-19(15-20)23-22-14-13-18-9-4-5-12-21(18)24(22)30(29-23)16-17-7-2-1-3-8-17/h1-12,15H,13-14,16H2
InChIKeyZCEHKYXUVSTXKD-UHFFFAOYSA-N
XLogP6.38
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.44
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-fluorophenyl)-2-[(2-fluorophenyl)methyl]-7-(trifluoromethyl)-2H-indazole
CID 25113722
2-Benzyl-3-phenyl-7-(trifluoromethyl)-2H-indazole
CID 25137977
2-[(2,4-dimethylphenyl)methyl]-3-(4-fluorophenyl)-7-(trifluoromethyl)-2H-indazole
CID 25137978
3-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)-2H-indazole
CID 25137980
5-Phenanthren-3-yl-1-phenyl-3-(trifluoromethyl)pyrazole
CID 49783974
N-[(E)-[1-(4-fluorophenyl)-7-(naphthalen-1-ylmethyl)-4,5,6,7-tetrahydroindazol-3-yl]methylideneamino]-N-methylmethanamine
CID 44319721
1-[1-(4-fluorophenyl)-7-(naphthalen-1-ylmethyl)-4,5,6,7-tetrahydroindazol-3-yl]-N-phenylmethanimine
CID 44319735
1-(4-Fluoro-phenyl)-7-naphthalen-1-ylmethyl-3-vinyl-4,5,6,7-tetrahydro-1H-indazole
CID 44319760
1-ethyl-5-[(E)-2-naphthalen-1-ylethenyl]-3-phenylpyrazole-4-carbonitrile
CID 46887123
1-Ethyl-5-(2-naphthalen-1-ylethyl)-3-phenylpyrazole-4-carbonitrile
CID 46887469
1-[(3-Fluorophenyl)methyl]-3,5-diphenylpyrazole
CID 177651086
1-[(2-Fluorophenyl)methyl]-3,5-diphenylpyrazole
CID 177651195

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g]indazole?
The IUPAC name of 1-benzyl-3-[3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g]indazole (CID 102417944) is 1-benzyl-3-[3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g]indazole.
What is the SMILES notation for 1-benzyl-3-[3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g]indazole?
The canonical SMILES for 1-benzyl-3-[3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g]indazole is FC(F)(F)c1cccc(-c2nn(Cc3ccccc3)c3c2CCc2ccccc2-3)c1.
What is the InChIKey of 1-benzyl-3-[3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g]indazole?
The InChIKey is ZCEHKYXUVSTXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2/c26-25(27,28)20-11-6-10-19(15-20)23-22-14-13-18-9-4-5-12-21(18)24(22)30(29-23)16-17-7-2-1-3-8-17/h1-12,15H,13-14,16H2.
What are the key properties of 1-benzyl-3-[3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g]indazole?
1-benzyl-3-[3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g]indazole has a molecular weight of 404.44 g/mol, XLogP of 6.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-(trifluoromethyl)phenyl]-4,5-dihydrobenzo[g]indazole is sourced from PubChem (CID 102417944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).