2-[4-bromo-6-fluoro-1-(oxan-2-yl)indazol-5-yl]butan-1-ol;ethanol

C18H26BrFN2O3 — CID 171613697

IUPAC2-[4-bromo-6-fluoro-1-(oxan-2-yl)indazol-5-yl]butan-1-ol;ethanol
SMILESCCC(CO)c1c(F)cc2c(cnn2C2CCCCO2)c1Br.CCO
InChIInChI=1S/C16H20BrFN2O2.C2H6O/c1-2-10(9-21)15-12(18)7-13-11(16(15)17)8-19-20(13)14-5-3-4-6-22-14;1-2-3/h7-8,10,14,21H,2-6,9H2,1H3;3H,2H2,1H3
InChIKeyBENJCDWYQFJQAX-UHFFFAOYSA-N
MW417.32 g/mol
LogP4.12
Rot. Bonds4

About 2-[4-bromo-6-fluoro-1-(oxan-2-yl)indazol-5-yl]butan-1-ol;ethanol

2-[4-bromo-6-fluoro-1-(oxan-2-yl)indazol-5-yl]butan-1-ol;ethanol (PubChem CID 171613697) has the molecular formula C18H26BrFN2O3 and a molecular weight of 417.32 g/mol. Its IUPAC name is 2-[4-bromo-6-fluoro-1-(oxan-2-yl)indazol-5-yl]butan-1-ol;ethanol.

Molecular Properties

Compound Name2-[4-bromo-6-fluoro-1-(oxan-2-yl)indazol-5-yl]butan-1-ol;ethanol
PubChem CID171613697
Molecular FormulaC18H26BrFN2O3
Molecular Weight417.32 g/mol
Exact Mass416.11
IUPAC Name2-[4-bromo-6-fluoro-1-(oxan-2-yl)indazol-5-yl]butan-1-ol;ethanol
SMILESCCC(CO)c1c(F)cc2c(cnn2C2CCCCO2)c1Br.CCO
InChIInChI=1S/C16H20BrFN2O2.C2H6O/c1-2-10(9-21)15-12(18)7-13-11(16(15)17)8-19-20(13)14-5-3-4-6-22-14;1-2-3/h7-8,10,14,21H,2-6,9H2,1H3;3H,2H2,1H3
InChIKeyBENJCDWYQFJQAX-UHFFFAOYSA-N
XLogP4.12
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.32
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-6-fluoro-1-(oxan-2-yl)indazol-5-yl]butan-1-ol;ethanol?
The IUPAC name of 2-[4-bromo-6-fluoro-1-(oxan-2-yl)indazol-5-yl]butan-1-ol;ethanol (CID 171613697) is 2-[4-bromo-6-fluoro-1-(oxan-2-yl)indazol-5-yl]butan-1-ol;ethanol.
What is the SMILES notation for 2-[4-bromo-6-fluoro-1-(oxan-2-yl)indazol-5-yl]butan-1-ol;ethanol?
The canonical SMILES for 2-[4-bromo-6-fluoro-1-(oxan-2-yl)indazol-5-yl]butan-1-ol;ethanol is CCC(CO)c1c(F)cc2c(cnn2C2CCCCO2)c1Br.CCO.
What is the InChIKey of 2-[4-bromo-6-fluoro-1-(oxan-2-yl)indazol-5-yl]butan-1-ol;ethanol?
The InChIKey is BENJCDWYQFJQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFN2O2.C2H6O/c1-2-10(9-21)15-12(18)7-13-11(16(15)17)8-19-20(13)14-5-3-4-6-22-14;1-2-3/h7-8,10,14,21H,2-6,9H2,1H3;3H,2H2,1H3.
What are the key properties of 2-[4-bromo-6-fluoro-1-(oxan-2-yl)indazol-5-yl]butan-1-ol;ethanol?
2-[4-bromo-6-fluoro-1-(oxan-2-yl)indazol-5-yl]butan-1-ol;ethanol has a molecular weight of 417.32 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-6-fluoro-1-(oxan-2-yl)indazol-5-yl]butan-1-ol;ethanol is sourced from PubChem (CID 171613697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).