6-bromo-2-[4-(trifluoromethyl)phenyl]-1H-indazol-3-one

C14H8BrF3N2O — CID 69202774

IUPAC6-bromo-2-[4-(trifluoromethyl)phenyl]-1H-indazol-3-one
SMILESO=c1c2ccc(Br)cc2[nH]n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H8BrF3N2O/c15-9-3-6-11-12(7-9)19-20(13(11)21)10-4-1-8(2-5-10)14(16,17)18/h1-7,19H
InChIKeyQGTDLPRWASHSJX-UHFFFAOYSA-N
MW357.13 g/mol
LogP4.10
Rot. Bonds1

About 6-bromo-2-[4-(trifluoromethyl)phenyl]-1H-indazol-3-one

6-bromo-2-[4-(trifluoromethyl)phenyl]-1H-indazol-3-one (PubChem CID 69202774) has the molecular formula C14H8BrF3N2O and a molecular weight of 357.13 g/mol. Its IUPAC name is 6-bromo-2-[4-(trifluoromethyl)phenyl]-1H-indazol-3-one.

Molecular Properties

Compound Name6-bromo-2-[4-(trifluoromethyl)phenyl]-1H-indazol-3-one
PubChem CID69202774
Molecular FormulaC14H8BrF3N2O
Molecular Weight357.13 g/mol
Exact Mass355.98
IUPAC Name6-bromo-2-[4-(trifluoromethyl)phenyl]-1H-indazol-3-one
SMILESO=c1c2ccc(Br)cc2[nH]n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H8BrF3N2O/c15-9-3-6-11-12(7-9)19-20(13(11)21)10-4-1-8(2-5-10)14(16,17)18/h1-7,19H
InChIKeyQGTDLPRWASHSJX-UHFFFAOYSA-N
XLogP4.10
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.13
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[4-(trifluoromethyl)phenyl]-1H-indazol-3-one?
The IUPAC name of 6-bromo-2-[4-(trifluoromethyl)phenyl]-1H-indazol-3-one (CID 69202774) is 6-bromo-2-[4-(trifluoromethyl)phenyl]-1H-indazol-3-one.
What is the SMILES notation for 6-bromo-2-[4-(trifluoromethyl)phenyl]-1H-indazol-3-one?
The canonical SMILES for 6-bromo-2-[4-(trifluoromethyl)phenyl]-1H-indazol-3-one is O=c1c2ccc(Br)cc2[nH]n1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-bromo-2-[4-(trifluoromethyl)phenyl]-1H-indazol-3-one?
The InChIKey is QGTDLPRWASHSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF3N2O/c15-9-3-6-11-12(7-9)19-20(13(11)21)10-4-1-8(2-5-10)14(16,17)18/h1-7,19H.
What are the key properties of 6-bromo-2-[4-(trifluoromethyl)phenyl]-1H-indazol-3-one?
6-bromo-2-[4-(trifluoromethyl)phenyl]-1H-indazol-3-one has a molecular weight of 357.13 g/mol, XLogP of 4.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[4-(trifluoromethyl)phenyl]-1H-indazol-3-one is sourced from PubChem (CID 69202774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).