4-methyl-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]benzoic acid

C18H12F3N3O3 — CID 136964683

IUPAC4-methyl-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1nc(-c2ccc(C(F)(F)F)cc2)nc(=O)[nH]1
InChIInChI=1S/C18H12F3N3O3/c1-9-2-3-11(16(25)26)8-13(9)15-22-14(23-17(27)24-15)10-4-6-12(7-5-10)18(19,20)21/h2-8H,1H3,(H,25,26)(H,22,23,24,27)
InChIKeyMVKMAXRBOLXQKN-UHFFFAOYSA-N
MW375.31 g/mol
LogP3.52
Rot. Bonds3

About 4-methyl-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]benzoic acid

4-methyl-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]benzoic acid (PubChem CID 136964683) has the molecular formula C18H12F3N3O3 and a molecular weight of 375.31 g/mol. Its IUPAC name is 4-methyl-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]benzoic acid
PubChem CID136964683
Molecular FormulaC18H12F3N3O3
Molecular Weight375.31 g/mol
Exact Mass375.08
IUPAC Name4-methyl-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1nc(-c2ccc(C(F)(F)F)cc2)nc(=O)[nH]1
InChIInChI=1S/C18H12F3N3O3/c1-9-2-3-11(16(25)26)8-13(9)15-22-14(23-17(27)24-15)10-4-6-12(7-5-10)18(19,20)21/h2-8H,1H3,(H,25,26)(H,22,23,24,27)
InChIKeyMVKMAXRBOLXQKN-UHFFFAOYSA-N
XLogP3.52
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-methyl-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]benzoic acid with MolForge

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Related Compounds

6-(2-chloro-5-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964681
3-[3,5-bis(trifluoromethyl)phenyl]-4-methylbenzoic acid
CID 87430681
2-[4-(trifluoromethyl)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 22097796
[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl acetate
CID 136964694
6-(2-chloro-6-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964782
4-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzoic acid
CID 146521368
N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-methylpropane-2-sulfonamide
CID 167305122
6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-(3-chloro-4-methylphenyl)-1H-1,3,5-triazin-2-one
CID 157459232
3-(2,5-dimethyl-1H-imidazol-4-yl)-4-methylbenzoic acid
CID 90022097
3-chloro-4-[4-(trifluoromethyl)phenyl]benzoic acid
CID 79018068
4-methyl-3-(4-propan-2-ylphenyl)benzoic acid
CID 67519519
3-(3-fluoro-5-methylphenyl)-4-methylbenzoic acid
CID 81476712

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]benzoic acid?
The IUPAC name of 4-methyl-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]benzoic acid (CID 136964683) is 4-methyl-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]benzoic acid.
What is the SMILES notation for 4-methyl-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]benzoic acid?
The canonical SMILES for 4-methyl-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]benzoic acid is Cc1ccc(C(=O)O)cc1-c1nc(-c2ccc(C(F)(F)F)cc2)nc(=O)[nH]1.
What is the InChIKey of 4-methyl-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]benzoic acid?
The InChIKey is MVKMAXRBOLXQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O3/c1-9-2-3-11(16(25)26)8-13(9)15-22-14(23-17(27)24-15)10-4-6-12(7-5-10)18(19,20)21/h2-8H,1H3,(H,25,26)(H,22,23,24,27).
What are the key properties of 4-methyl-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]benzoic acid?
4-methyl-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]benzoic acid has a molecular weight of 375.31 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]benzoic acid is sourced from PubChem (CID 136964683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).