3-methyl-6-(4,4,4-trifluoro-1-hydroxybutyl)-1,4-dihydroquinazolin-2-one

C13H15F3N2O2 — CID 82009613

IUPAC3-methyl-6-(4,4,4-trifluoro-1-hydroxybutyl)-1,4-dihydroquinazolin-2-one
SMILESCN1Cc2cc(C(O)CCC(F)(F)F)ccc2NC1=O
InChIInChI=1S/C13H15F3N2O2/c1-18-7-9-6-8(2-3-10(9)17-12(18)20)11(19)4-5-13(14,15)16/h2-3,6,11,19H,4-5,7H2,1H3,(H,17,20)
InChIKeyAZNBUKXTFZFDIN-UHFFFAOYSA-N
MW288.27 g/mol
LogP3.04
Rot. Bonds3

About 3-methyl-6-(4,4,4-trifluoro-1-hydroxybutyl)-1,4-dihydroquinazolin-2-one

3-methyl-6-(4,4,4-trifluoro-1-hydroxybutyl)-1,4-dihydroquinazolin-2-one (PubChem CID 82009613) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is 3-methyl-6-(4,4,4-trifluoro-1-hydroxybutyl)-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name3-methyl-6-(4,4,4-trifluoro-1-hydroxybutyl)-1,4-dihydroquinazolin-2-one
PubChem CID82009613
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Name3-methyl-6-(4,4,4-trifluoro-1-hydroxybutyl)-1,4-dihydroquinazolin-2-one
SMILESCN1Cc2cc(C(O)CCC(F)(F)F)ccc2NC1=O
InChIInChI=1S/C13H15F3N2O2/c1-18-7-9-6-8(2-3-10(9)17-12(18)20)11(19)4-5-13(14,15)16/h2-3,6,11,19H,4-5,7H2,1H3,(H,17,20)
InChIKeyAZNBUKXTFZFDIN-UHFFFAOYSA-N
XLogP3.04
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(4,4,4-trifluoro-1-hydroxybutyl)-1,4-dihydroquinazolin-2-one?
The IUPAC name of 3-methyl-6-(4,4,4-trifluoro-1-hydroxybutyl)-1,4-dihydroquinazolin-2-one (CID 82009613) is 3-methyl-6-(4,4,4-trifluoro-1-hydroxybutyl)-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 3-methyl-6-(4,4,4-trifluoro-1-hydroxybutyl)-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 3-methyl-6-(4,4,4-trifluoro-1-hydroxybutyl)-1,4-dihydroquinazolin-2-one is CN1Cc2cc(C(O)CCC(F)(F)F)ccc2NC1=O.
What is the InChIKey of 3-methyl-6-(4,4,4-trifluoro-1-hydroxybutyl)-1,4-dihydroquinazolin-2-one?
The InChIKey is AZNBUKXTFZFDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2/c1-18-7-9-6-8(2-3-10(9)17-12(18)20)11(19)4-5-13(14,15)16/h2-3,6,11,19H,4-5,7H2,1H3,(H,17,20).
What are the key properties of 3-methyl-6-(4,4,4-trifluoro-1-hydroxybutyl)-1,4-dihydroquinazolin-2-one?
3-methyl-6-(4,4,4-trifluoro-1-hydroxybutyl)-1,4-dihydroquinazolin-2-one has a molecular weight of 288.27 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(4,4,4-trifluoro-1-hydroxybutyl)-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 82009613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).