3-methyl-6-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-1,4-dihydroquinazolin-2-one

C12H11F5N2O2 — CID 82009472

IUPAC3-methyl-6-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-1,4-dihydroquinazolin-2-one
SMILESCN1Cc2cc(C(O)C(F)(F)C(F)(F)F)ccc2NC1=O
InChIInChI=1S/C12H11F5N2O2/c1-19-5-7-4-6(2-3-8(7)18-10(19)21)9(20)11(13,14)12(15,16)17/h2-4,9,20H,5H2,1H3,(H,18,21)
InChIKeyBZFFPAPVASZRHM-UHFFFAOYSA-N
MW310.22 g/mol
LogP2.89
Rot. Bonds2

About 3-methyl-6-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-1,4-dihydroquinazolin-2-one

3-methyl-6-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-1,4-dihydroquinazolin-2-one (PubChem CID 82009472) has the molecular formula C12H11F5N2O2 and a molecular weight of 310.22 g/mol. Its IUPAC name is 3-methyl-6-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name3-methyl-6-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-1,4-dihydroquinazolin-2-one
PubChem CID82009472
Molecular FormulaC12H11F5N2O2
Molecular Weight310.22 g/mol
Exact Mass310.07
IUPAC Name3-methyl-6-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-1,4-dihydroquinazolin-2-one
SMILESCN1Cc2cc(C(O)C(F)(F)C(F)(F)F)ccc2NC1=O
InChIInChI=1S/C12H11F5N2O2/c1-19-5-7-4-6(2-3-8(7)18-10(19)21)9(20)11(13,14)12(15,16)17/h2-4,9,20H,5H2,1H3,(H,18,21)
InChIKeyBZFFPAPVASZRHM-UHFFFAOYSA-N
XLogP2.89
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-1,4-dihydroquinazolin-2-one?
The IUPAC name of 3-methyl-6-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-1,4-dihydroquinazolin-2-one (CID 82009472) is 3-methyl-6-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 3-methyl-6-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 3-methyl-6-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-1,4-dihydroquinazolin-2-one is CN1Cc2cc(C(O)C(F)(F)C(F)(F)F)ccc2NC1=O.
What is the InChIKey of 3-methyl-6-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-1,4-dihydroquinazolin-2-one?
The InChIKey is BZFFPAPVASZRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5N2O2/c1-19-5-7-4-6(2-3-8(7)18-10(19)21)9(20)11(13,14)12(15,16)17/h2-4,9,20H,5H2,1H3,(H,18,21).
What are the key properties of 3-methyl-6-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-1,4-dihydroquinazolin-2-one?
3-methyl-6-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-1,4-dihydroquinazolin-2-one has a molecular weight of 310.22 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 82009472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).