4-(5-bromo-6-fluoroindazol-1-yl)-2-methylbutan-2-ol

C12H14BrFN2O — CID 135339788

IUPAC4-(5-bromo-6-fluoroindazol-1-yl)-2-methylbutan-2-ol
SMILESCC(C)(O)CCn1ncc2cc(Br)c(F)cc21
InChIInChI=1S/C12H14BrFN2O/c1-12(2,17)3-4-16-11-6-10(14)9(13)5-8(11)7-15-16/h5-7,17H,3-4H2,1-2H3
InChIKeyXYEPZSJJOARHKW-UHFFFAOYSA-N
MW301.16 g/mol
LogP3.10
Rot. Bonds3

About 4-(5-bromo-6-fluoroindazol-1-yl)-2-methylbutan-2-ol

4-(5-bromo-6-fluoroindazol-1-yl)-2-methylbutan-2-ol (PubChem CID 135339788) has the molecular formula C12H14BrFN2O and a molecular weight of 301.16 g/mol. Its IUPAC name is 4-(5-bromo-6-fluoroindazol-1-yl)-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-(5-bromo-6-fluoroindazol-1-yl)-2-methylbutan-2-ol
PubChem CID135339788
Molecular FormulaC12H14BrFN2O
Molecular Weight301.16 g/mol
Exact Mass300.03
IUPAC Name4-(5-bromo-6-fluoroindazol-1-yl)-2-methylbutan-2-ol
SMILESCC(C)(O)CCn1ncc2cc(Br)c(F)cc21
InChIInChI=1S/C12H14BrFN2O/c1-12(2,17)3-4-16-11-6-10(14)9(13)5-8(11)7-15-16/h5-7,17H,3-4H2,1-2H3
InChIKeyXYEPZSJJOARHKW-UHFFFAOYSA-N
XLogP3.10
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-6-fluoroindazol-1-yl)-2-methylbutan-2-ol?
The IUPAC name of 4-(5-bromo-6-fluoroindazol-1-yl)-2-methylbutan-2-ol (CID 135339788) is 4-(5-bromo-6-fluoroindazol-1-yl)-2-methylbutan-2-ol.
What is the SMILES notation for 4-(5-bromo-6-fluoroindazol-1-yl)-2-methylbutan-2-ol?
The canonical SMILES for 4-(5-bromo-6-fluoroindazol-1-yl)-2-methylbutan-2-ol is CC(C)(O)CCn1ncc2cc(Br)c(F)cc21.
What is the InChIKey of 4-(5-bromo-6-fluoroindazol-1-yl)-2-methylbutan-2-ol?
The InChIKey is XYEPZSJJOARHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O/c1-12(2,17)3-4-16-11-6-10(14)9(13)5-8(11)7-15-16/h5-7,17H,3-4H2,1-2H3.
What are the key properties of 4-(5-bromo-6-fluoroindazol-1-yl)-2-methylbutan-2-ol?
4-(5-bromo-6-fluoroindazol-1-yl)-2-methylbutan-2-ol has a molecular weight of 301.16 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-6-fluoroindazol-1-yl)-2-methylbutan-2-ol is sourced from PubChem (CID 135339788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).