4-chloro-1-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C14H16BClF2N2O2 — CID 164860378

IUPAC4-chloro-1-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCC1(C)OB(c2ccc3c(cnn3C(F)F)c2Cl)OC1(C)C
InChIInChI=1S/C14H16BClF2N2O2/c1-13(2)14(3,4)22-15(21-13)9-5-6-10-8(11(9)16)7-19-20(10)12(17)18/h5-7,12H,1-4H3
InChIKeyPJHQFPNZMZHEBA-UHFFFAOYSA-N
MW328.56 g/mol
LogP3.38
Rot. Bonds2

About 4-chloro-1-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

4-chloro-1-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 164860378) has the molecular formula C14H16BClF2N2O2 and a molecular weight of 328.56 g/mol. Its IUPAC name is 4-chloro-1-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name4-chloro-1-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID164860378
Molecular FormulaC14H16BClF2N2O2
Molecular Weight328.56 g/mol
Exact Mass328.10
IUPAC Name4-chloro-1-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCC1(C)OB(c2ccc3c(cnn3C(F)F)c2Cl)OC1(C)C
InChIInChI=1S/C14H16BClF2N2O2/c1-13(2)14(3,4)22-15(21-13)9-5-6-10-8(11(9)16)7-19-20(10)12(17)18/h5-7,12H,1-4H3
InChIKeyPJHQFPNZMZHEBA-UHFFFAOYSA-N
XLogP3.38
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.56
LogP ≤ 53.38
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 4-chloro-1-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 4-chloro-1-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 164860378) is 4-chloro-1-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 4-chloro-1-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 4-chloro-1-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is CC1(C)OB(c2ccc3c(cnn3C(F)F)c2Cl)OC1(C)C.
What is the InChIKey of 4-chloro-1-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is PJHQFPNZMZHEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BClF2N2O2/c1-13(2)14(3,4)22-15(21-13)9-5-6-10-8(11(9)16)7-19-20(10)12(17)18/h5-7,12H,1-4H3.
What are the key properties of 4-chloro-1-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
4-chloro-1-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 328.56 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 164860378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).