6-(1-bromo-4,4,4-trifluorobutyl)-3-methyl-1,4-dihydroquinazolin-2-one

C13H14BrF3N2O — CID 82009735

IUPAC6-(1-bromo-4,4,4-trifluorobutyl)-3-methyl-1,4-dihydroquinazolin-2-one
SMILESCN1Cc2cc(C(Br)CCC(F)(F)F)ccc2NC1=O
InChIInChI=1S/C13H14BrF3N2O/c1-19-7-9-6-8(2-3-11(9)18-12(19)20)10(14)4-5-13(15,16)17/h2-3,6,10H,4-5,7H2,1H3,(H,18,20)
InChIKeyFFDLCZUZDYJYQJ-UHFFFAOYSA-N
MW351.17 g/mol
LogP4.44
Rot. Bonds3

About 6-(1-bromo-4,4,4-trifluorobutyl)-3-methyl-1,4-dihydroquinazolin-2-one

6-(1-bromo-4,4,4-trifluorobutyl)-3-methyl-1,4-dihydroquinazolin-2-one (PubChem CID 82009735) has the molecular formula C13H14BrF3N2O and a molecular weight of 351.17 g/mol. Its IUPAC name is 6-(1-bromo-4,4,4-trifluorobutyl)-3-methyl-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name6-(1-bromo-4,4,4-trifluorobutyl)-3-methyl-1,4-dihydroquinazolin-2-one
PubChem CID82009735
Molecular FormulaC13H14BrF3N2O
Molecular Weight351.17 g/mol
Exact Mass350.02
IUPAC Name6-(1-bromo-4,4,4-trifluorobutyl)-3-methyl-1,4-dihydroquinazolin-2-one
SMILESCN1Cc2cc(C(Br)CCC(F)(F)F)ccc2NC1=O
InChIInChI=1S/C13H14BrF3N2O/c1-19-7-9-6-8(2-3-11(9)18-12(19)20)10(14)4-5-13(15,16)17/h2-3,6,10H,4-5,7H2,1H3,(H,18,20)
InChIKeyFFDLCZUZDYJYQJ-UHFFFAOYSA-N
XLogP4.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.17
LogP ≤ 54.44
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 6-(1-bromo-4,4,4-trifluorobutyl)-3-methyl-1,4-dihydroquinazolin-2-one?
The IUPAC name of 6-(1-bromo-4,4,4-trifluorobutyl)-3-methyl-1,4-dihydroquinazolin-2-one (CID 82009735) is 6-(1-bromo-4,4,4-trifluorobutyl)-3-methyl-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 6-(1-bromo-4,4,4-trifluorobutyl)-3-methyl-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 6-(1-bromo-4,4,4-trifluorobutyl)-3-methyl-1,4-dihydroquinazolin-2-one is CN1Cc2cc(C(Br)CCC(F)(F)F)ccc2NC1=O.
What is the InChIKey of 6-(1-bromo-4,4,4-trifluorobutyl)-3-methyl-1,4-dihydroquinazolin-2-one?
The InChIKey is FFDLCZUZDYJYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N2O/c1-19-7-9-6-8(2-3-11(9)18-12(19)20)10(14)4-5-13(15,16)17/h2-3,6,10H,4-5,7H2,1H3,(H,18,20).
What are the key properties of 6-(1-bromo-4,4,4-trifluorobutyl)-3-methyl-1,4-dihydroquinazolin-2-one?
6-(1-bromo-4,4,4-trifluorobutyl)-3-methyl-1,4-dihydroquinazolin-2-one has a molecular weight of 351.17 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-bromo-4,4,4-trifluorobutyl)-3-methyl-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 82009735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).