5-bromo-2-[(3,5-dimethylphenyl)methyl]-4-fluoroindazole

C16H14BrFN2 — CID 137442966

IUPAC5-bromo-2-[(3,5-dimethylphenyl)methyl]-4-fluoroindazole
SMILESCc1cc(C)cc(Cn2cc3c(F)c(Br)ccc3n2)c1
InChIInChI=1S/C16H14BrFN2/c1-10-5-11(2)7-12(6-10)8-20-9-13-15(19-20)4-3-14(17)16(13)18/h3-7,9H,8H2,1-2H3
InChIKeyYAOBKVYVOROCIV-UHFFFAOYSA-N
MW333.20 g/mol
LogP4.60
Rot. Bonds2

About 5-bromo-2-[(3,5-dimethylphenyl)methyl]-4-fluoroindazole

5-bromo-2-[(3,5-dimethylphenyl)methyl]-4-fluoroindazole (PubChem CID 137442966) has the molecular formula C16H14BrFN2 and a molecular weight of 333.20 g/mol. Its IUPAC name is 5-bromo-2-[(3,5-dimethylphenyl)methyl]-4-fluoroindazole.

Molecular Properties

Compound Name5-bromo-2-[(3,5-dimethylphenyl)methyl]-4-fluoroindazole
PubChem CID137442966
Molecular FormulaC16H14BrFN2
Molecular Weight333.20 g/mol
Exact Mass332.03
IUPAC Name5-bromo-2-[(3,5-dimethylphenyl)methyl]-4-fluoroindazole
SMILESCc1cc(C)cc(Cn2cc3c(F)c(Br)ccc3n2)c1
InChIInChI=1S/C16H14BrFN2/c1-10-5-11(2)7-12(6-10)8-20-9-13-15(19-20)4-3-14(17)16(13)18/h3-7,9H,8H2,1-2H3
InChIKeyYAOBKVYVOROCIV-UHFFFAOYSA-N
XLogP4.60
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3,5-dimethylphenyl)methyl]-4-fluoroindazole?
The IUPAC name of 5-bromo-2-[(3,5-dimethylphenyl)methyl]-4-fluoroindazole (CID 137442966) is 5-bromo-2-[(3,5-dimethylphenyl)methyl]-4-fluoroindazole.
What is the SMILES notation for 5-bromo-2-[(3,5-dimethylphenyl)methyl]-4-fluoroindazole?
The canonical SMILES for 5-bromo-2-[(3,5-dimethylphenyl)methyl]-4-fluoroindazole is Cc1cc(C)cc(Cn2cc3c(F)c(Br)ccc3n2)c1.
What is the InChIKey of 5-bromo-2-[(3,5-dimethylphenyl)methyl]-4-fluoroindazole?
The InChIKey is YAOBKVYVOROCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2/c1-10-5-11(2)7-12(6-10)8-20-9-13-15(19-20)4-3-14(17)16(13)18/h3-7,9H,8H2,1-2H3.
What are the key properties of 5-bromo-2-[(3,5-dimethylphenyl)methyl]-4-fluoroindazole?
5-bromo-2-[(3,5-dimethylphenyl)methyl]-4-fluoroindazole has a molecular weight of 333.20 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3,5-dimethylphenyl)methyl]-4-fluoroindazole is sourced from PubChem (CID 137442966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).