2-benzyl-3-[3-[(2-fluoro-6-nitrophenyl)methyl]phenyl]-7-(trifluoromethyl)indazole

C28H19F4N3O2 — CID 150194885

IUPAC2-benzyl-3-[3-[(2-fluoro-6-nitrophenyl)methyl]phenyl]-7-(trifluoromethyl)indazole
SMILESO=[N+]([O-])c1cccc(F)c1Cc1cccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccccc2)c1
InChIInChI=1S/C28H19F4N3O2/c29-24-13-6-14-25(35(36)37)22(24)16-19-9-4-10-20(15-19)27-21-11-5-12-23(28(30,31)32)26(21)33-34(27)17-18-7-2-1-3-8-18/h1-15H,16-17H2
InChIKeyFOFRVFDHWBFGTJ-UHFFFAOYSA-N
MW505.47 g/mol
LogP7.41
Rot. Bonds6

About 2-benzyl-3-[3-[(2-fluoro-6-nitrophenyl)methyl]phenyl]-7-(trifluoromethyl)indazole

2-benzyl-3-[3-[(2-fluoro-6-nitrophenyl)methyl]phenyl]-7-(trifluoromethyl)indazole (PubChem CID 150194885) has the molecular formula C28H19F4N3O2 and a molecular weight of 505.47 g/mol. Its IUPAC name is 2-benzyl-3-[3-[(2-fluoro-6-nitrophenyl)methyl]phenyl]-7-(trifluoromethyl)indazole.

Molecular Properties

Compound Name2-benzyl-3-[3-[(2-fluoro-6-nitrophenyl)methyl]phenyl]-7-(trifluoromethyl)indazole
PubChem CID150194885
Molecular FormulaC28H19F4N3O2
Molecular Weight505.47 g/mol
Exact Mass505.14
IUPAC Name2-benzyl-3-[3-[(2-fluoro-6-nitrophenyl)methyl]phenyl]-7-(trifluoromethyl)indazole
SMILESO=[N+]([O-])c1cccc(F)c1Cc1cccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccccc2)c1
InChIInChI=1S/C28H19F4N3O2/c29-24-13-6-14-25(35(36)37)22(24)16-19-9-4-10-20(15-19)27-21-11-5-12-23(28(30,31)32)26(21)33-34(27)17-18-7-2-1-3-8-18/h1-15H,16-17H2
InChIKeyFOFRVFDHWBFGTJ-UHFFFAOYSA-N
XLogP7.41
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.47
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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
1-methyl-5-nitro-3-phenyl-1H-indazole
CID 2986335
1-(2,2-Difluoroethyl)-3-phenylindazole
CID 118568941
3-Phenyl-1-(2,2,2-trifluoroethyl)indazole
CID 118568942
4-p-Tolyl-1,2-dihydro-3,9,9a-triaza-fluorene 9-oxide
CID 24979620
4-p-Tolyl-7-trifluoromethyl-1,2-dihydro-3,9,9a-triaza-fluorene 9-oxide
CID 24979717
7-Nitro-4-p-tolyl-1,2-dihydro-3,9,9a-triaza-fluorene 9-oxide
CID 24982192
7-Nitro-4-p-tolyl-1,2-dihydro-3,9,9a-triaza-fluorene
CID 24979723
1-[1-[4,4-Bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-nitroindazole
CID 90666248

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[3-[(2-fluoro-6-nitrophenyl)methyl]phenyl]-7-(trifluoromethyl)indazole?
The IUPAC name of 2-benzyl-3-[3-[(2-fluoro-6-nitrophenyl)methyl]phenyl]-7-(trifluoromethyl)indazole (CID 150194885) is 2-benzyl-3-[3-[(2-fluoro-6-nitrophenyl)methyl]phenyl]-7-(trifluoromethyl)indazole.
What is the SMILES notation for 2-benzyl-3-[3-[(2-fluoro-6-nitrophenyl)methyl]phenyl]-7-(trifluoromethyl)indazole?
The canonical SMILES for 2-benzyl-3-[3-[(2-fluoro-6-nitrophenyl)methyl]phenyl]-7-(trifluoromethyl)indazole is O=[N+]([O-])c1cccc(F)c1Cc1cccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccccc2)c1.
What is the InChIKey of 2-benzyl-3-[3-[(2-fluoro-6-nitrophenyl)methyl]phenyl]-7-(trifluoromethyl)indazole?
The InChIKey is FOFRVFDHWBFGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F4N3O2/c29-24-13-6-14-25(35(36)37)22(24)16-19-9-4-10-20(15-19)27-21-11-5-12-23(28(30,31)32)26(21)33-34(27)17-18-7-2-1-3-8-18/h1-15H,16-17H2.
What are the key properties of 2-benzyl-3-[3-[(2-fluoro-6-nitrophenyl)methyl]phenyl]-7-(trifluoromethyl)indazole?
2-benzyl-3-[3-[(2-fluoro-6-nitrophenyl)methyl]phenyl]-7-(trifluoromethyl)indazole has a molecular weight of 505.47 g/mol, XLogP of 7.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[3-[(2-fluoro-6-nitrophenyl)methyl]phenyl]-7-(trifluoromethyl)indazole is sourced from PubChem (CID 150194885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).