2-bromoethanol;4-bromo-6-fluoro-1H-indazole;2-(4-bromo-6-fluoroindazol-1-yl)ethanol;2-[6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethanol

C33H37BBr3F3N6O5 — CID 160576525

IUPAC2-bromoethanol;4-bromo-6-fluoro-1H-indazole;2-(4-bromo-6-fluoroindazol-1-yl)ethanol;2-[6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethanol
SMILESCC1(C)OB(c2cc(F)cc3c2cnn3CCO)OC1(C)C.Fc1cc(Br)c2cn[nH]c2c1.OCCBr.OCCn1ncc2c(Br)cc(F)cc21
InChIInChI=1S/C15H20BFN2O3.C9H8BrFN2O.C7H4BrFN2.C2H5BrO/c1-14(2)15(3,4)22-16(21-14)12-7-10(17)8-13-11(12)9-18-19(13)5-6-20;10-8-3-6(11)4-9-7(8)5-12-13(9)1-2-14;8-6-1-4(9)2-7-5(6)3-10-11-7;3-1-2-4/h7-9,20H,5-6H2,1-4H3;3-5,14H,1-2H2;1-3H,(H,10,11);4H,1-2H2
InChIKeyRBFLLMMATSJKAZ-UHFFFAOYSA-N
MW905.21 g/mol
LogP6.24
Rot. Bonds6

About 2-bromoethanol;4-bromo-6-fluoro-1H-indazole;2-(4-bromo-6-fluoroindazol-1-yl)ethanol;2-[6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethanol

2-bromoethanol;4-bromo-6-fluoro-1H-indazole;2-(4-bromo-6-fluoroindazol-1-yl)ethanol;2-[6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethanol (PubChem CID 160576525) has the molecular formula C33H37BBr3F3N6O5 and a molecular weight of 905.21 g/mol. Its IUPAC name is 2-bromoethanol;4-bromo-6-fluoro-1H-indazole;2-(4-bromo-6-fluoroindazol-1-yl)ethanol;2-[6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethanol.

Molecular Properties

Compound Name2-bromoethanol;4-bromo-6-fluoro-1H-indazole;2-(4-bromo-6-fluoroindazol-1-yl)ethanol;2-[6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethanol
PubChem CID160576525
Molecular FormulaC33H37BBr3F3N6O5
Molecular Weight905.21 g/mol
Exact Mass902.04
IUPAC Name2-bromoethanol;4-bromo-6-fluoro-1H-indazole;2-(4-bromo-6-fluoroindazol-1-yl)ethanol;2-[6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethanol
SMILESCC1(C)OB(c2cc(F)cc3c2cnn3CCO)OC1(C)C.Fc1cc(Br)c2cn[nH]c2c1.OCCBr.OCCn1ncc2c(Br)cc(F)cc21
InChIInChI=1S/C15H20BFN2O3.C9H8BrFN2O.C7H4BrFN2.C2H5BrO/c1-14(2)15(3,4)22-16(21-14)12-7-10(17)8-13-11(12)9-18-19(13)5-6-20;10-8-3-6(11)4-9-7(8)5-12-13(9)1-2-14;8-6-1-4(9)2-7-5(6)3-10-11-7;3-1-2-4/h7-9,20H,5-6H2,1-4H3;3-5,14H,1-2H2;1-3H,(H,10,11);4H,1-2H2
InChIKeyRBFLLMMATSJKAZ-UHFFFAOYSA-N
XLogP6.24
TPSA143.47 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.21
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-bromoethanol;4-bromo-6-fluoro-1H-indazole;2-(4-bromo-6-fluoroindazol-1-yl)ethanol;2-[6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromoethanol;4-bromo-6-fluoro-1H-indazole;2-(4-bromo-6-fluoroindazol-1-yl)ethanol;2-[6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethanol?
The IUPAC name of 2-bromoethanol;4-bromo-6-fluoro-1H-indazole;2-(4-bromo-6-fluoroindazol-1-yl)ethanol;2-[6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethanol (CID 160576525) is 2-bromoethanol;4-bromo-6-fluoro-1H-indazole;2-(4-bromo-6-fluoroindazol-1-yl)ethanol;2-[6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethanol.
What is the SMILES notation for 2-bromoethanol;4-bromo-6-fluoro-1H-indazole;2-(4-bromo-6-fluoroindazol-1-yl)ethanol;2-[6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethanol?
The canonical SMILES for 2-bromoethanol;4-bromo-6-fluoro-1H-indazole;2-(4-bromo-6-fluoroindazol-1-yl)ethanol;2-[6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethanol is CC1(C)OB(c2cc(F)cc3c2cnn3CCO)OC1(C)C.Fc1cc(Br)c2cn[nH]c2c1.OCCBr.OCCn1ncc2c(Br)cc(F)cc21.
What is the InChIKey of 2-bromoethanol;4-bromo-6-fluoro-1H-indazole;2-(4-bromo-6-fluoroindazol-1-yl)ethanol;2-[6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethanol?
The InChIKey is RBFLLMMATSJKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BFN2O3.C9H8BrFN2O.C7H4BrFN2.C2H5BrO/c1-14(2)15(3,4)22-16(21-14)12-7-10(17)8-13-11(12)9-18-19(13)5-6-20;10-8-3-6(11)4-9-7(8)5-12-13(9)1-2-14;8-6-1-4(9)2-7-5(6)3-10-11-7;3-1-2-4/h7-9,20H,5-6H2,1-4H3;3-5,14H,1-2H2;1-3H,(H,10,11);4H,1-2H2.
What are the key properties of 2-bromoethanol;4-bromo-6-fluoro-1H-indazole;2-(4-bromo-6-fluoroindazol-1-yl)ethanol;2-[6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethanol?
2-bromoethanol;4-bromo-6-fluoro-1H-indazole;2-(4-bromo-6-fluoroindazol-1-yl)ethanol;2-[6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethanol has a molecular weight of 905.21 g/mol, XLogP of 6.24, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethanol;4-bromo-6-fluoro-1H-indazole;2-(4-bromo-6-fluoroindazol-1-yl)ethanol;2-[6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethanol is sourced from PubChem (CID 160576525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).