1-methyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)indazol-1-yl]cyclobutan-1-ol

C19H24BF3N2O3 — CID 169030948

IUPAC1-methyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)indazol-1-yl]cyclobutan-1-ol
SMILESCC1(O)CC(n2ncc3cc(B4OC(C)(C)C(C)(C)O4)cc(C(F)(F)F)c32)C1
InChIInChI=1S/C19H24BF3N2O3/c1-16(2)17(3,4)28-20(27-16)12-6-11-10-24-25(13-8-18(5,26)9-13)15(11)14(7-12)19(21,22)23/h6-7,10,13,26H,8-9H2,1-5H3
InChIKeyDTBLESZXSOACMZ-UHFFFAOYSA-N
MW396.22 g/mol
LogP3.44
Rot. Bonds2

About 1-methyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)indazol-1-yl]cyclobutan-1-ol

1-methyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)indazol-1-yl]cyclobutan-1-ol (PubChem CID 169030948) has the molecular formula C19H24BF3N2O3 and a molecular weight of 396.22 g/mol. Its IUPAC name is 1-methyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)indazol-1-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-methyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)indazol-1-yl]cyclobutan-1-ol
PubChem CID169030948
Molecular FormulaC19H24BF3N2O3
Molecular Weight396.22 g/mol
Exact Mass396.18
IUPAC Name1-methyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)indazol-1-yl]cyclobutan-1-ol
SMILESCC1(O)CC(n2ncc3cc(B4OC(C)(C)C(C)(C)O4)cc(C(F)(F)F)c32)C1
InChIInChI=1S/C19H24BF3N2O3/c1-16(2)17(3,4)28-20(27-16)12-6-11-10-24-25(13-8-18(5,26)9-13)15(11)14(7-12)19(21,22)23/h6-7,10,13,26H,8-9H2,1-5H3
InChIKeyDTBLESZXSOACMZ-UHFFFAOYSA-N
XLogP3.44
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.22
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanol
CID 176906009
2-[3,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973217
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 164876128
N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate
CID 154372303
1-(1-methylpiperidin-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 171466617
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)aniline;hydrochloride
CID 146049158
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-2,3-dihydro-1H-indole
CID 175163726
tert-butyl N-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate
CID 176906001
N-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide
CID 167713480
2-[3-fluoro-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164890991
4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopentane-1,2-diol
CID 77165537
4,4,5,5-tetramethyl-2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 150908968

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)indazol-1-yl]cyclobutan-1-ol?
The IUPAC name of 1-methyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)indazol-1-yl]cyclobutan-1-ol (CID 169030948) is 1-methyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)indazol-1-yl]cyclobutan-1-ol.
What is the SMILES notation for 1-methyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)indazol-1-yl]cyclobutan-1-ol?
The canonical SMILES for 1-methyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)indazol-1-yl]cyclobutan-1-ol is CC1(O)CC(n2ncc3cc(B4OC(C)(C)C(C)(C)O4)cc(C(F)(F)F)c32)C1.
What is the InChIKey of 1-methyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)indazol-1-yl]cyclobutan-1-ol?
The InChIKey is DTBLESZXSOACMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BF3N2O3/c1-16(2)17(3,4)28-20(27-16)12-6-11-10-24-25(13-8-18(5,26)9-13)15(11)14(7-12)19(21,22)23/h6-7,10,13,26H,8-9H2,1-5H3.
What are the key properties of 1-methyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)indazol-1-yl]cyclobutan-1-ol?
1-methyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)indazol-1-yl]cyclobutan-1-ol has a molecular weight of 396.22 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)indazol-1-yl]cyclobutan-1-ol is sourced from PubChem (CID 169030948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).