5,6-difluoro-4-(2-oxobutyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one

C13H11F5N2O2 — CID 141091301

IUPAC5,6-difluoro-4-(2-oxobutyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
SMILESCCC(=O)CC1(C(F)(F)F)NC(=O)Nc2ccc(F)c(F)c21
InChIInChI=1S/C13H11F5N2O2/c1-2-6(21)5-12(13(16,17)18)9-8(19-11(22)20-12)4-3-7(14)10(9)15/h3-4H,2,5H2,1H3,(H2,19,20,22)
InChIKeyIAEGXIDBSIBRGK-UHFFFAOYSA-N
MW322.23 g/mol
LogP3.23
Rot. Bonds3

About 5,6-difluoro-4-(2-oxobutyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one

5,6-difluoro-4-(2-oxobutyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one (PubChem CID 141091301) has the molecular formula C13H11F5N2O2 and a molecular weight of 322.23 g/mol. Its IUPAC name is 5,6-difluoro-4-(2-oxobutyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one.

Molecular Properties

Compound Name5,6-difluoro-4-(2-oxobutyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
PubChem CID141091301
Molecular FormulaC13H11F5N2O2
Molecular Weight322.23 g/mol
Exact Mass322.07
IUPAC Name5,6-difluoro-4-(2-oxobutyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
SMILESCCC(=O)CC1(C(F)(F)F)NC(=O)Nc2ccc(F)c(F)c21
InChIInChI=1S/C13H11F5N2O2/c1-2-6(21)5-12(13(16,17)18)9-8(19-11(22)20-12)4-3-7(14)10(9)15/h3-4H,2,5H2,1H3,(H2,19,20,22)
InChIKeyIAEGXIDBSIBRGK-UHFFFAOYSA-N
XLogP3.23
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-4-(2-oxooctyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 141091302
4,5-difluoro-3,3-dimethyl-1H-indol-2-one
CID 58386652
5,6-difluoro-3-methyl-3-(trifluoromethyl)-1,4-dihydroquinoxalin-2-one
CID 79788978
7-chloro-4-hydroxy-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 139035379
(4S)-6-chloro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 15491067
2,4-dichloro-N-[1-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzamide
CID 3934217
N-[(4S)-1-butyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-chlorobenzamide
CID 7236136
2-fluoro-N-[(4R)-1-(2-methylpropyl)-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzamide
CID 7472380
5-(2-cyclopropylethynyl)-6,7-difluoro-5-(trifluoromethyl)-3,4-dihydro-1H-1,4-benzodiazepin-2-one
CID 12969558
(3R)-4-fluoro-3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one
CID 122397629
2-[1-(2,3,6-trifluorophenyl)cyclopropyl]acetic acid
CID 117331938
(Z)-2-ethyl-1-(2,3,4-trifluorophenyl)but-2-en-1-one
CID 103447577

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-4-(2-oxobutyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The IUPAC name of 5,6-difluoro-4-(2-oxobutyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one (CID 141091301) is 5,6-difluoro-4-(2-oxobutyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one.
What is the SMILES notation for 5,6-difluoro-4-(2-oxobutyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The canonical SMILES for 5,6-difluoro-4-(2-oxobutyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one is CCC(=O)CC1(C(F)(F)F)NC(=O)Nc2ccc(F)c(F)c21.
What is the InChIKey of 5,6-difluoro-4-(2-oxobutyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The InChIKey is IAEGXIDBSIBRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F5N2O2/c1-2-6(21)5-12(13(16,17)18)9-8(19-11(22)20-12)4-3-7(14)10(9)15/h3-4H,2,5H2,1H3,(H2,19,20,22).
What are the key properties of 5,6-difluoro-4-(2-oxobutyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
5,6-difluoro-4-(2-oxobutyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one has a molecular weight of 322.23 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-4-(2-oxobutyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one is sourced from PubChem (CID 141091301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).