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

C17H9ClF3N3O3 — CID 136964679

IUPAC4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C17H9ClF3N3O3/c18-12-6-3-9(15(25)26)7-11(12)14-22-13(23-16(27)24-14)8-1-4-10(5-2-8)17(19,20)21/h1-7H,(H,25,26)(H,22,23,24,27)
InChIKeyBBZIEHDHLPNRMO-UHFFFAOYSA-N
MW395.72 g/mol
LogP3.87
Rot. Bonds3

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

4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]benzoic acid (PubChem CID 136964679) has the molecular formula C17H9ClF3N3O3 and a molecular weight of 395.72 g/mol. Its IUPAC name is 4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]benzoic acid
PubChem CID136964679
Molecular FormulaC17H9ClF3N3O3
Molecular Weight395.72 g/mol
Exact Mass395.03
IUPAC Name4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C17H9ClF3N3O3/c18-12-6-3-9(15(25)26)7-11(12)14-22-13(23-16(27)24-14)8-1-4-10(5-2-8)17(19,20)21/h1-7H,(H,25,26)(H,22,23,24,27)
InChIKeyBBZIEHDHLPNRMO-UHFFFAOYSA-N
XLogP3.87
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.72
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]benzoic acid?
The IUPAC name of 4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]benzoic acid (CID 136964679) is 4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]benzoic acid?
The canonical SMILES for 4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]benzoic acid is O=C(O)c1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1.
What is the InChIKey of 4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]benzoic acid?
The InChIKey is BBZIEHDHLPNRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF3N3O3/c18-12-6-3-9(15(25)26)7-11(12)14-22-13(23-16(27)24-14)8-1-4-10(5-2-8)17(19,20)21/h1-7H,(H,25,26)(H,22,23,24,27).
What are the key properties of 4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]benzoic acid?
4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]benzoic acid has a molecular weight of 395.72 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]benzoic acid is sourced from PubChem (CID 136964679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).