4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-[(2R)-2-fluoro-2-phenylethyl]indazole

C20H22BFN2O2 — CID 171533902

IUPAC4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-[(2R)-2-fluoro-2-phenylethyl]indazole
SMILESCC1(C)COB(c2cccc3nn(C[C@H](F)c4ccccc4)cc23)OC1
InChIInChI=1S/C20H22BFN2O2/c1-20(2)13-25-21(26-14-20)17-9-6-10-19-16(17)11-24(23-19)12-18(22)15-7-4-3-5-8-15/h3-11,18H,12-14H2,1-2H3/t18-/m0/s1
InChIKeyUIXBLQMPPKPCIV-SFHVURJKSA-N
MW352.22 g/mol
LogP3.52
Rot. Bonds4

About 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-[(2R)-2-fluoro-2-phenylethyl]indazole

4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-[(2R)-2-fluoro-2-phenylethyl]indazole (PubChem CID 171533902) has the molecular formula C20H22BFN2O2 and a molecular weight of 352.22 g/mol. Its IUPAC name is 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-[(2R)-2-fluoro-2-phenylethyl]indazole.

Molecular Properties

Compound Name4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-[(2R)-2-fluoro-2-phenylethyl]indazole
PubChem CID171533902
Molecular FormulaC20H22BFN2O2
Molecular Weight352.22 g/mol
Exact Mass352.18
IUPAC Name4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-[(2R)-2-fluoro-2-phenylethyl]indazole
SMILESCC1(C)COB(c2cccc3nn(C[C@H](F)c4ccccc4)cc23)OC1
InChIInChI=1S/C20H22BFN2O2/c1-20(2)13-25-21(26-14-20)17-9-6-10-19-16(17)11-24(23-19)12-18(22)15-7-4-3-5-8-15/h3-11,18H,12-14H2,1-2H3/t18-/m0/s1
InChIKeyUIXBLQMPPKPCIV-SFHVURJKSA-N
XLogP3.52
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methylpyrazol-4-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-2-yl]ethanol
CID 171534090
2-benzhydryl-5,5-dimethyl-1,3,2-dioxaborinane
CID 134949720
2-(2-methylpropyl)-4-propan-2-ylindazole
CID 146551588
1-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)naphthalen-1-yl]ethanone
CID 18320975
1-(benzenesulfonyl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrazole
CID 53406834
3-(1,1-difluoro-4-methylpentan-3-yl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1,3-benzoxazol-2-one
CID 175921275
4-ethyl-2-(2-methylpropyl)indazole
CID 176962726
4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-ethyl-1,3-benzoxazol-2-one
CID 167335355
4-[(2R)-2-fluoro-2-phenylethyl]morpholine
CID 134934166
2-(cyclopropylmethyl)-4-methylindazole
CID 165121236
(1R)-2-[4-(5-methyl-4-prop-1-en-2-yl-1H-pyrazol-3-yl)indazol-2-yl]-1-phenylethanol
CID 171533993
5,5-dimethyl-2-pyren-1-yl-1,3,2-dioxaborinane;4,4,5,5-tetramethyl-2-pyren-1-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]-1,3,2-dioxaborolane
CID 162240343

Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-[(2R)-2-fluoro-2-phenylethyl]indazole?
The IUPAC name of 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-[(2R)-2-fluoro-2-phenylethyl]indazole (CID 171533902) is 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-[(2R)-2-fluoro-2-phenylethyl]indazole.
What is the SMILES notation for 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-[(2R)-2-fluoro-2-phenylethyl]indazole?
The canonical SMILES for 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-[(2R)-2-fluoro-2-phenylethyl]indazole is CC1(C)COB(c2cccc3nn(C[C@H](F)c4ccccc4)cc23)OC1.
What is the InChIKey of 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-[(2R)-2-fluoro-2-phenylethyl]indazole?
The InChIKey is UIXBLQMPPKPCIV-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22BFN2O2/c1-20(2)13-25-21(26-14-20)17-9-6-10-19-16(17)11-24(23-19)12-18(22)15-7-4-3-5-8-15/h3-11,18H,12-14H2,1-2H3/t18-/m0/s1.
What are the key properties of 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-[(2R)-2-fluoro-2-phenylethyl]indazole?
4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-[(2R)-2-fluoro-2-phenylethyl]indazole has a molecular weight of 352.22 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-[(2R)-2-fluoro-2-phenylethyl]indazole is sourced from PubChem (CID 171533902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).