2-[2,6-difluoro-4-(trifluoromethoxy)anilino]-3,5-dinitrobenzoic acid

C14H6F5N3O7 — CID 20554520

IUPAC2-[2,6-difluoro-4-(trifluoromethoxy)anilino]-3,5-dinitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Nc1c(F)cc(OC(F)(F)F)cc1F
InChIInChI=1S/C14H6F5N3O7/c15-8-3-6(29-14(17,18)19)4-9(16)12(8)20-11-7(13(23)24)1-5(21(25)26)2-10(11)22(27)28/h1-4,20H,(H,23,24)
InChIKeyMPQVAPRPJBIQJT-UHFFFAOYSA-N
MW423.21 g/mol
LogP4.12
Rot. Bonds6

About 2-[2,6-difluoro-4-(trifluoromethoxy)anilino]-3,5-dinitrobenzoic acid

2-[2,6-difluoro-4-(trifluoromethoxy)anilino]-3,5-dinitrobenzoic acid (PubChem CID 20554520) has the molecular formula C14H6F5N3O7 and a molecular weight of 423.21 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-(trifluoromethoxy)anilino]-3,5-dinitrobenzoic acid.

Molecular Properties

Compound Name2-[2,6-difluoro-4-(trifluoromethoxy)anilino]-3,5-dinitrobenzoic acid
PubChem CID20554520
Molecular FormulaC14H6F5N3O7
Molecular Weight423.21 g/mol
Exact Mass423.01
IUPAC Name2-[2,6-difluoro-4-(trifluoromethoxy)anilino]-3,5-dinitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Nc1c(F)cc(OC(F)(F)F)cc1F
InChIInChI=1S/C14H6F5N3O7/c15-8-3-6(29-14(17,18)19)4-9(16)12(8)20-11-7(13(23)24)1-5(21(25)26)2-10(11)22(27)28/h1-4,20H,(H,23,24)
InChIKeyMPQVAPRPJBIQJT-UHFFFAOYSA-N
XLogP4.12
TPSA144.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.21
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethylanilino)-3,5-dinitrobenzoic acid
CID 132591570
3,5-dinitro-2-(4-sulfamoylanilino)benzoic acid
CID 2834850
2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
CID 8576
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
2-(3-hydroxypropylamino)-3,5-dinitrobenzoic acid
CID 2834890
potassium;hydride;2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
CID 173446524
2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dinitrobenzoic acid
CID 169341705
2-methoxy-3,5-dinitrobenzoic acid
CID 606681
4-nitro-2-[3-(trifluoromethoxy)benzoyl]benzoic acid
CID 22079239
2-(5-carboxypentylamino)-3,5-dinitrobenzoic acid
CID 3111363
2-carboxy-4-(trifluoromethoxy)phenolate
CID 54711457
2-bromo-3,5-dinitrobenzoic acid;ethane
CID 143639800

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-(trifluoromethoxy)anilino]-3,5-dinitrobenzoic acid?
The IUPAC name of 2-[2,6-difluoro-4-(trifluoromethoxy)anilino]-3,5-dinitrobenzoic acid (CID 20554520) is 2-[2,6-difluoro-4-(trifluoromethoxy)anilino]-3,5-dinitrobenzoic acid.
What is the SMILES notation for 2-[2,6-difluoro-4-(trifluoromethoxy)anilino]-3,5-dinitrobenzoic acid?
The canonical SMILES for 2-[2,6-difluoro-4-(trifluoromethoxy)anilino]-3,5-dinitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Nc1c(F)cc(OC(F)(F)F)cc1F.
What is the InChIKey of 2-[2,6-difluoro-4-(trifluoromethoxy)anilino]-3,5-dinitrobenzoic acid?
The InChIKey is MPQVAPRPJBIQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F5N3O7/c15-8-3-6(29-14(17,18)19)4-9(16)12(8)20-11-7(13(23)24)1-5(21(25)26)2-10(11)22(27)28/h1-4,20H,(H,23,24).
What are the key properties of 2-[2,6-difluoro-4-(trifluoromethoxy)anilino]-3,5-dinitrobenzoic acid?
2-[2,6-difluoro-4-(trifluoromethoxy)anilino]-3,5-dinitrobenzoic acid has a molecular weight of 423.21 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-(trifluoromethoxy)anilino]-3,5-dinitrobenzoic acid is sourced from PubChem (CID 20554520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).