3-[3-chloro-4-(trifluoromethyl)phenyl]-1H-quinazoline-2,4-dione

C15H8ClF3N2O2 — CID 17221479

IUPAC3-[3-chloro-4-(trifluoromethyl)phenyl]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccccc2c(=O)n1-c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C15H8ClF3N2O2/c16-11-7-8(5-6-10(11)15(17,18)19)21-13(22)9-3-1-2-4-12(9)20-14(21)23/h1-7H,(H,20,23)
InChIKeyIJENRPOHUVDLLG-UHFFFAOYSA-N
MW340.69 g/mol
LogP3.35
Rot. Bonds1

About 3-[3-chloro-4-(trifluoromethyl)phenyl]-1H-quinazoline-2,4-dione

3-[3-chloro-4-(trifluoromethyl)phenyl]-1H-quinazoline-2,4-dione (PubChem CID 17221479) has the molecular formula C15H8ClF3N2O2 and a molecular weight of 340.69 g/mol. Its IUPAC name is 3-[3-chloro-4-(trifluoromethyl)phenyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[3-chloro-4-(trifluoromethyl)phenyl]-1H-quinazoline-2,4-dione
PubChem CID17221479
Molecular FormulaC15H8ClF3N2O2
Molecular Weight340.69 g/mol
Exact Mass340.02
IUPAC Name3-[3-chloro-4-(trifluoromethyl)phenyl]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccccc2c(=O)n1-c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C15H8ClF3N2O2/c16-11-7-8(5-6-10(11)15(17,18)19)21-13(22)9-3-1-2-4-12(9)20-14(21)23/h1-7H,(H,20,23)
InChIKeyIJENRPOHUVDLLG-UHFFFAOYSA-N
XLogP3.35
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.69
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;3-(4-methylphenyl)-1H-quinazoline-2,4-dione
CID 91492397
3-(4-aminophenyl)-1H-quinazoline-2,4-dione;ethane
CID 91428000
3-naphthalen-1-yl-1H-quinazoline-2,4-dione
CID 11266204
6-bromo-3-(3-chlorophenyl)-1H-quinazoline-2,4-dione
CID 1344529
3-quinolin-3-yl-1H-quinazoline-2,4-dione
CID 17221486
3-(4-aminophenyl)-1H-1,3-benzodiazepine-2,4,5-trione
CID 102282409
3-(3-chlorophenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid
CID 16774187
3-(2-hydroxyphenyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117209194
4-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-2,4-dioxo-1H-quinazolin-6-yl]amino]-N-methylpyridine-2-carboxamide
CID 71695266
3-(2,3-dimethylphenyl)-1H-quinazoline-2,4-dione
CID 12845269
3-[2,6-dichloro-4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]-1H-quinazoline-2,4-dione
CID 23119927
1-(5-chloro-3-fluorothiophen-2-yl)sulfonyl-1-[4-(2,4-dioxo-1H-quinazolin-3-yl)phenyl]urea
CID 90991754

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(trifluoromethyl)phenyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[3-chloro-4-(trifluoromethyl)phenyl]-1H-quinazoline-2,4-dione (CID 17221479) is 3-[3-chloro-4-(trifluoromethyl)phenyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[3-chloro-4-(trifluoromethyl)phenyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[3-chloro-4-(trifluoromethyl)phenyl]-1H-quinazoline-2,4-dione is O=c1[nH]c2ccccc2c(=O)n1-c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-[3-chloro-4-(trifluoromethyl)phenyl]-1H-quinazoline-2,4-dione?
The InChIKey is IJENRPOHUVDLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF3N2O2/c16-11-7-8(5-6-10(11)15(17,18)19)21-13(22)9-3-1-2-4-12(9)20-14(21)23/h1-7H,(H,20,23).
What are the key properties of 3-[3-chloro-4-(trifluoromethyl)phenyl]-1H-quinazoline-2,4-dione?
3-[3-chloro-4-(trifluoromethyl)phenyl]-1H-quinazoline-2,4-dione has a molecular weight of 340.69 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(trifluoromethyl)phenyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 17221479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).