4-nitro-2-[3-(trifluoromethoxy)benzoyl]benzoic acid

C15H8F3NO6 — CID 22079239

IUPAC4-nitro-2-[3-(trifluoromethoxy)benzoyl]benzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1C(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H8F3NO6/c16-15(17,18)25-10-3-1-2-8(6-10)13(20)12-7-9(19(23)24)4-5-11(12)14(21)22/h1-7H,(H,21,22)
InChIKeyBISZMFZJUCEWAH-UHFFFAOYSA-N
MW355.22 g/mol
LogP3.42
Rot. Bonds5

About 4-nitro-2-[3-(trifluoromethoxy)benzoyl]benzoic acid

4-nitro-2-[3-(trifluoromethoxy)benzoyl]benzoic acid (PubChem CID 22079239) has the molecular formula C15H8F3NO6 and a molecular weight of 355.22 g/mol. Its IUPAC name is 4-nitro-2-[3-(trifluoromethoxy)benzoyl]benzoic acid.

Molecular Properties

Compound Name4-nitro-2-[3-(trifluoromethoxy)benzoyl]benzoic acid
PubChem CID22079239
Molecular FormulaC15H8F3NO6
Molecular Weight355.22 g/mol
Exact Mass355.03
IUPAC Name4-nitro-2-[3-(trifluoromethoxy)benzoyl]benzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1C(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H8F3NO6/c16-15(17,18)25-10-3-1-2-8(6-10)13(20)12-7-9(19(23)24)4-5-11(12)14(21)22/h1-7H,(H,21,22)
InChIKeyBISZMFZJUCEWAH-UHFFFAOYSA-N
XLogP3.42
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-nitro-2-[3-(trifluoromethoxy)benzoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(trifluoromethoxy)-2-[3-(trifluoromethoxy)benzoyl]benzoic acid
CID 22079272
2-[3-(trifluoromethoxy)benzoyl]-5-(trifluoromethyl)benzoic acid
CID 22079233
bis(4-nitrophthalic acid);zirconium
CID 5176883
2-[[3-chloro-4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]carbamoyl]-4-nitrobenzoic acid
CID 51038446
[2-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)-4-nitrophenyl]-phenylmethanone
CID 71751591
4-(3-nitrobenzoyl)benzoic acid
CID 803392
(5-fluoro-2-methylphenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 22079253
bis[3-(trifluoromethoxy)phenyl]methanone;1-bromo-3-(trifluoromethoxy)benzene;methane
CID 159656585
(4-aminophenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116548826
[2-amino-5-(trifluoromethoxy)phenyl]-phenylmethanone
CID 767339
[3-[3-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone;palladium
CID 88696344
2-cyano-4-nitrobenzoic acid
CID 14468708

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[3-(trifluoromethoxy)benzoyl]benzoic acid?
The IUPAC name of 4-nitro-2-[3-(trifluoromethoxy)benzoyl]benzoic acid (CID 22079239) is 4-nitro-2-[3-(trifluoromethoxy)benzoyl]benzoic acid.
What is the SMILES notation for 4-nitro-2-[3-(trifluoromethoxy)benzoyl]benzoic acid?
The canonical SMILES for 4-nitro-2-[3-(trifluoromethoxy)benzoyl]benzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 4-nitro-2-[3-(trifluoromethoxy)benzoyl]benzoic acid?
The InChIKey is BISZMFZJUCEWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3NO6/c16-15(17,18)25-10-3-1-2-8(6-10)13(20)12-7-9(19(23)24)4-5-11(12)14(21)22/h1-7H,(H,21,22).
What are the key properties of 4-nitro-2-[3-(trifluoromethoxy)benzoyl]benzoic acid?
4-nitro-2-[3-(trifluoromethoxy)benzoyl]benzoic acid has a molecular weight of 355.22 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[3-(trifluoromethoxy)benzoyl]benzoic acid is sourced from PubChem (CID 22079239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).