3-(bromomethyl)-2-(trifluoromethyl)-1H-quinolin-4-one

C11H7BrF3NO — CID 154728171

IUPAC3-(bromomethyl)-2-(trifluoromethyl)-1H-quinolin-4-one
SMILESO=c1c(CBr)c(C(F)(F)F)[nH]c2ccccc12
InChIInChI=1S/C11H7BrF3NO/c12-5-7-9(17)6-3-1-2-4-8(6)16-10(7)11(13,14)15/h1-4H,5H2,(H,16,17)
InChIKeyQPEFFTKSQLDJAA-UHFFFAOYSA-N
MW306.08 g/mol
LogP3.44
Rot. Bonds1

About 3-(bromomethyl)-2-(trifluoromethyl)-1H-quinolin-4-one

3-(bromomethyl)-2-(trifluoromethyl)-1H-quinolin-4-one (PubChem CID 154728171) has the molecular formula C11H7BrF3NO and a molecular weight of 306.08 g/mol. Its IUPAC name is 3-(bromomethyl)-2-(trifluoromethyl)-1H-quinolin-4-one.

Molecular Properties

Compound Name3-(bromomethyl)-2-(trifluoromethyl)-1H-quinolin-4-one
PubChem CID154728171
Molecular FormulaC11H7BrF3NO
Molecular Weight306.08 g/mol
Exact Mass304.97
IUPAC Name3-(bromomethyl)-2-(trifluoromethyl)-1H-quinolin-4-one
SMILESO=c1c(CBr)c(C(F)(F)F)[nH]c2ccccc12
InChIInChI=1S/C11H7BrF3NO/c12-5-7-9(17)6-3-1-2-4-8(6)16-10(7)11(13,14)15/h1-4H,5H2,(H,16,17)
InChIKeyQPEFFTKSQLDJAA-UHFFFAOYSA-N
XLogP3.44
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.08
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-2-(trifluoromethyl)-1H-quinolin-4-one?
The IUPAC name of 3-(bromomethyl)-2-(trifluoromethyl)-1H-quinolin-4-one (CID 154728171) is 3-(bromomethyl)-2-(trifluoromethyl)-1H-quinolin-4-one.
What is the SMILES notation for 3-(bromomethyl)-2-(trifluoromethyl)-1H-quinolin-4-one?
The canonical SMILES for 3-(bromomethyl)-2-(trifluoromethyl)-1H-quinolin-4-one is O=c1c(CBr)c(C(F)(F)F)[nH]c2ccccc12.
What is the InChIKey of 3-(bromomethyl)-2-(trifluoromethyl)-1H-quinolin-4-one?
The InChIKey is QPEFFTKSQLDJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3NO/c12-5-7-9(17)6-3-1-2-4-8(6)16-10(7)11(13,14)15/h1-4H,5H2,(H,16,17).
What are the key properties of 3-(bromomethyl)-2-(trifluoromethyl)-1H-quinolin-4-one?
3-(bromomethyl)-2-(trifluoromethyl)-1H-quinolin-4-one has a molecular weight of 306.08 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2-(trifluoromethyl)-1H-quinolin-4-one is sourced from PubChem (CID 154728171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).