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

C11H11F3N2O2 — CID 82009256

IUPAC3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-dihydroquinazolin-2-one
SMILESCN1Cc2cc(C(O)C(F)(F)F)ccc2NC1=O
InChIInChI=1S/C11H11F3N2O2/c1-16-5-7-4-6(9(17)11(12,13)14)2-3-8(7)15-10(16)18/h2-4,9,17H,5H2,1H3,(H,15,18)
InChIKeyXJQTWRJZJUKMDO-UHFFFAOYSA-N
MW260.21 g/mol
LogP2.26
Rot. Bonds1

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

3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-dihydroquinazolin-2-one (PubChem CID 82009256) has the molecular formula C11H11F3N2O2 and a molecular weight of 260.21 g/mol. Its IUPAC name is 3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-dihydroquinazolin-2-one
PubChem CID82009256
Molecular FormulaC11H11F3N2O2
Molecular Weight260.21 g/mol
Exact Mass260.08
IUPAC Name3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-dihydroquinazolin-2-one
SMILESCN1Cc2cc(C(O)C(F)(F)F)ccc2NC1=O
InChIInChI=1S/C11H11F3N2O2/c1-16-5-7-4-6(9(17)11(12,13)14)2-3-8(7)15-10(16)18/h2-4,9,17H,5H2,1H3,(H,15,18)
InChIKeyXJQTWRJZJUKMDO-UHFFFAOYSA-N
XLogP2.26
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-dihydroquinazolin-2-one?
The IUPAC name of 3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-dihydroquinazolin-2-one (CID 82009256) is 3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-dihydroquinazolin-2-one is CN1Cc2cc(C(O)C(F)(F)F)ccc2NC1=O.
What is the InChIKey of 3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-dihydroquinazolin-2-one?
The InChIKey is XJQTWRJZJUKMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O2/c1-16-5-7-4-6(9(17)11(12,13)14)2-3-8(7)15-10(16)18/h2-4,9,17H,5H2,1H3,(H,15,18).
What are the key properties of 3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-dihydroquinazolin-2-one?
3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-dihydroquinazolin-2-one has a molecular weight of 260.21 g/mol, XLogP of 2.26, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 82009256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).