2-[2-nitro-3-(trifluoromethyl)anilino]benzoic acid

C14H9F3N2O4 — CID 45117712

IUPAC2-[2-nitro-3-(trifluoromethyl)anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C14H9F3N2O4/c15-14(16,17)9-5-3-7-11(12(9)19(22)23)18-10-6-2-1-4-8(10)13(20)21/h1-7,18H,(H,20,21)
InChIKeyMKULJNXXZMXLTC-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.06
Rot. Bonds4

About 2-[2-nitro-3-(trifluoromethyl)anilino]benzoic acid

2-[2-nitro-3-(trifluoromethyl)anilino]benzoic acid (PubChem CID 45117712) has the molecular formula C14H9F3N2O4 and a molecular weight of 326.23 g/mol. Its IUPAC name is 2-[2-nitro-3-(trifluoromethyl)anilino]benzoic acid.

Molecular Properties

Compound Name2-[2-nitro-3-(trifluoromethyl)anilino]benzoic acid
PubChem CID45117712
Molecular FormulaC14H9F3N2O4
Molecular Weight326.23 g/mol
Exact Mass326.05
IUPAC Name2-[2-nitro-3-(trifluoromethyl)anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C14H9F3N2O4/c15-14(16,17)9-5-3-7-11(12(9)19(22)23)18-10-6-2-1-4-8(10)13(20)21/h1-7,18H,(H,20,21)
InChIKeyMKULJNXXZMXLTC-UHFFFAOYSA-N
XLogP4.06
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-(2-chloroanilino)-2-nitrobenzoic acid
CID 115542075
2-nitro-3-(trifluoromethyl)benzoyl chloride
CID 131870239
3-(5-chloro-2-fluoroanilino)-2-nitrobenzoic acid
CID 115542164
2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;hydrochloride
CID 70546974
sodium;hydride;2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
CID 173418480
2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;dihydrate;hydrochloride
CID 70546379
3-(2-bromo-3-methylanilino)-2-nitrobenzoic acid
CID 115542604
3-(2,4-dimethylanilino)-2-nitrobenzoic acid
CID 115542063
3-(5-fluoro-2-methylanilino)-2-nitrobenzoic acid
CID 115542088
3-(2,5-dibromoanilino)-2-nitrobenzoic acid
CID 115542274
3-iodo-2-nitro-N-phenyl-4-(trifluoromethyl)aniline
CID 22070727
ethyl 2-[2-nitro-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 19990428

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-3-(trifluoromethyl)anilino]benzoic acid?
The IUPAC name of 2-[2-nitro-3-(trifluoromethyl)anilino]benzoic acid (CID 45117712) is 2-[2-nitro-3-(trifluoromethyl)anilino]benzoic acid.
What is the SMILES notation for 2-[2-nitro-3-(trifluoromethyl)anilino]benzoic acid?
The canonical SMILES for 2-[2-nitro-3-(trifluoromethyl)anilino]benzoic acid is O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 2-[2-nitro-3-(trifluoromethyl)anilino]benzoic acid?
The InChIKey is MKULJNXXZMXLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O4/c15-14(16,17)9-5-3-7-11(12(9)19(22)23)18-10-6-2-1-4-8(10)13(20)21/h1-7,18H,(H,20,21).
What are the key properties of 2-[2-nitro-3-(trifluoromethyl)anilino]benzoic acid?
2-[2-nitro-3-(trifluoromethyl)anilino]benzoic acid has a molecular weight of 326.23 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-3-(trifluoromethyl)anilino]benzoic acid is sourced from PubChem (CID 45117712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).