2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C21H21BF4N2O2 — CID 70922188

IUPAC2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCC1(C)OB(c2cccc3nn(Cc4cc(F)cc(C(F)(F)F)c4)cc23)OC1(C)C
InChIInChI=1S/C21H21BF4N2O2/c1-19(2)20(3,4)30-22(29-19)17-6-5-7-18-16(17)12-28(27-18)11-13-8-14(21(24,25)26)10-15(23)9-13/h5-10,12H,11H2,1-4H3
InChIKeyUGAKAVBKMQFARH-UHFFFAOYSA-N
MW420.22 g/mol
LogP4.54
Rot. Bonds3

About 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 70922188) has the molecular formula C21H21BF4N2O2 and a molecular weight of 420.22 g/mol. Its IUPAC name is 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID70922188
Molecular FormulaC21H21BF4N2O2
Molecular Weight420.22 g/mol
Exact Mass420.16
IUPAC Name2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCC1(C)OB(c2cccc3nn(Cc4cc(F)cc(C(F)(F)F)c4)cc23)OC1(C)C
InChIInChI=1S/C21H21BF4N2O2/c1-19(2)20(3,4)30-22(29-19)17-6-5-7-18-16(17)12-28(27-18)11-13-8-14(21(24,25)26)10-15(23)9-13/h5-10,12H,11H2,1-4H3
InChIKeyUGAKAVBKMQFARH-UHFFFAOYSA-N
XLogP4.54
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.22
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 70922188) is 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is CC1(C)OB(c2cccc3nn(Cc4cc(F)cc(C(F)(F)F)c4)cc23)OC1(C)C.
What is the InChIKey of 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is UGAKAVBKMQFARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BF4N2O2/c1-19(2)20(3,4)30-22(29-19)17-6-5-7-18-16(17)12-28(27-18)11-13-8-14(21(24,25)26)10-15(23)9-13/h5-10,12H,11H2,1-4H3.
What are the key properties of 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 420.22 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 70922188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).