3,5-dinitro-4-[(2,2,2-trifluoroacetyl)amino]benzoic acid

C9H4F3N3O7 — CID 10019069

IUPAC3,5-dinitro-4-[(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(NC(=O)C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H4F3N3O7/c10-9(11,12)8(18)13-6-4(14(19)20)1-3(7(16)17)2-5(6)15(21)22/h1-2H,(H,13,18)(H,16,17)
InChIKeyDGSWKEFDOJITKM-UHFFFAOYSA-N
MW323.14 g/mol
LogP1.70
Rot. Bonds4

About 3,5-dinitro-4-[(2,2,2-trifluoroacetyl)amino]benzoic acid

3,5-dinitro-4-[(2,2,2-trifluoroacetyl)amino]benzoic acid (PubChem CID 10019069) has the molecular formula C9H4F3N3O7 and a molecular weight of 323.14 g/mol. Its IUPAC name is 3,5-dinitro-4-[(2,2,2-trifluoroacetyl)amino]benzoic acid.

Molecular Properties

Compound Name3,5-dinitro-4-[(2,2,2-trifluoroacetyl)amino]benzoic acid
PubChem CID10019069
Molecular FormulaC9H4F3N3O7
Molecular Weight323.14 g/mol
Exact Mass323.00
IUPAC Name3,5-dinitro-4-[(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(NC(=O)C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H4F3N3O7/c10-9(11,12)8(18)13-6-4(14(19)20)1-3(7(16)17)2-5(6)15(21)22/h1-2H,(H,13,18)(H,16,17)
InChIKeyDGSWKEFDOJITKM-UHFFFAOYSA-N
XLogP1.70
TPSA152.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-(2,4-difluoro-6-nitrophenyl)-2,2,2-trifluoroacetamide
CID 81313213
4-(methylamino)-3,5-dinitrobenzoic acid
CID 3533426
4-acetamido-3-chloro-5-nitrobenzoic acid
CID 154365405
4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid
CID 7103891
CID 162593130
CID 162593130
4-(4-iodoanilino)-3,5-dinitrobenzoic acid
CID 23797171
4-chloro-3-nitro-5-(trifluoromethyl)benzoic acid
CID 22137841
N-[4,8-difluoro-5-(methylamino)-2,6-dinitronaphthalen-1-yl]-2,2,2-trifluoroacetamide;N-[4,8-difluoro-5-(methylamino)naphthalen-1-yl]-2,2,2-trifluoroacetamide
CID 159838646
N-(5-chloro-4-fluoro-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 2779513
N-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 110443180
N-(5-chloro-2-methyl-4-nitrophenyl)-2,2,2-trifluoroacetamide
CID 17334923
5-chloro-3-iodo-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 167721321

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-4-[(2,2,2-trifluoroacetyl)amino]benzoic acid?
The IUPAC name of 3,5-dinitro-4-[(2,2,2-trifluoroacetyl)amino]benzoic acid (CID 10019069) is 3,5-dinitro-4-[(2,2,2-trifluoroacetyl)amino]benzoic acid.
What is the SMILES notation for 3,5-dinitro-4-[(2,2,2-trifluoroacetyl)amino]benzoic acid?
The canonical SMILES for 3,5-dinitro-4-[(2,2,2-trifluoroacetyl)amino]benzoic acid is O=C(O)c1cc([N+](=O)[O-])c(NC(=O)C(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-4-[(2,2,2-trifluoroacetyl)amino]benzoic acid?
The InChIKey is DGSWKEFDOJITKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3N3O7/c10-9(11,12)8(18)13-6-4(14(19)20)1-3(7(16)17)2-5(6)15(21)22/h1-2H,(H,13,18)(H,16,17).
What are the key properties of 3,5-dinitro-4-[(2,2,2-trifluoroacetyl)amino]benzoic acid?
3,5-dinitro-4-[(2,2,2-trifluoroacetyl)amino]benzoic acid has a molecular weight of 323.14 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-4-[(2,2,2-trifluoroacetyl)amino]benzoic acid is sourced from PubChem (CID 10019069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).