3-bromo-1-(5,5,5-trifluoropentyl)cinnolin-4-one

C13H12BrF3N2O — CID 67052744

IUPAC3-bromo-1-(5,5,5-trifluoropentyl)cinnolin-4-one
SMILESO=c1c(Br)nn(CCCCC(F)(F)F)c2ccccc12
InChIInChI=1S/C13H12BrF3N2O/c14-12-11(20)9-5-1-2-6-10(9)19(18-12)8-4-3-7-13(15,16)17/h1-2,5-6H,3-4,7-8H2
InChIKeySWJDXHUSGPMPDZ-UHFFFAOYSA-N
MW349.15 g/mol
LogP3.89
Rot. Bonds4

About 3-bromo-1-(5,5,5-trifluoropentyl)cinnolin-4-one

3-bromo-1-(5,5,5-trifluoropentyl)cinnolin-4-one (PubChem CID 67052744) has the molecular formula C13H12BrF3N2O and a molecular weight of 349.15 g/mol. Its IUPAC name is 3-bromo-1-(5,5,5-trifluoropentyl)cinnolin-4-one.

Molecular Properties

Compound Name3-bromo-1-(5,5,5-trifluoropentyl)cinnolin-4-one
PubChem CID67052744
Molecular FormulaC13H12BrF3N2O
Molecular Weight349.15 g/mol
Exact Mass348.01
IUPAC Name3-bromo-1-(5,5,5-trifluoropentyl)cinnolin-4-one
SMILESO=c1c(Br)nn(CCCCC(F)(F)F)c2ccccc12
InChIInChI=1S/C13H12BrF3N2O/c14-12-11(20)9-5-1-2-6-10(9)19(18-12)8-4-3-7-13(15,16)17/h1-2,5-6H,3-4,7-8H2
InChIKeySWJDXHUSGPMPDZ-UHFFFAOYSA-N
XLogP3.89
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.15
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(5,5,5-trifluoropentyl)cinnolin-4-one?
The IUPAC name of 3-bromo-1-(5,5,5-trifluoropentyl)cinnolin-4-one (CID 67052744) is 3-bromo-1-(5,5,5-trifluoropentyl)cinnolin-4-one.
What is the SMILES notation for 3-bromo-1-(5,5,5-trifluoropentyl)cinnolin-4-one?
The canonical SMILES for 3-bromo-1-(5,5,5-trifluoropentyl)cinnolin-4-one is O=c1c(Br)nn(CCCCC(F)(F)F)c2ccccc12.
What is the InChIKey of 3-bromo-1-(5,5,5-trifluoropentyl)cinnolin-4-one?
The InChIKey is SWJDXHUSGPMPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N2O/c14-12-11(20)9-5-1-2-6-10(9)19(18-12)8-4-3-7-13(15,16)17/h1-2,5-6H,3-4,7-8H2.
What are the key properties of 3-bromo-1-(5,5,5-trifluoropentyl)cinnolin-4-one?
3-bromo-1-(5,5,5-trifluoropentyl)cinnolin-4-one has a molecular weight of 349.15 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(5,5,5-trifluoropentyl)cinnolin-4-one is sourced from PubChem (CID 67052744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).