3-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid

C10H9F3N2O4 — CID 2764344

IUPAC3-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid
SMILESO=C(O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9F3N2O4/c11-10(12,13)6-1-2-7(8(5-6)15(18)19)14-4-3-9(16)17/h1-2,5,14H,3-4H2,(H,16,17)
InChIKeyFRTPACJKQFUDEY-UHFFFAOYSA-N
MW278.19 g/mol
LogP2.50
Rot. Bonds5

About 3-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid

3-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid (PubChem CID 2764344) has the molecular formula C10H9F3N2O4 and a molecular weight of 278.19 g/mol. Its IUPAC name is 3-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid
PubChem CID2764344
Molecular FormulaC10H9F3N2O4
Molecular Weight278.19 g/mol
Exact Mass278.05
IUPAC Name3-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid
SMILESO=C(O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9F3N2O4/c11-10(12,13)6-1-2-7(8(5-6)15(18)19)14-4-3-9(16)17/h1-2,5,14H,3-4H2,(H,16,17)
InChIKeyFRTPACJKQFUDEY-UHFFFAOYSA-N
XLogP2.50
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 52.50
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

Benzenamine, 2,6-dinitro-N-propyl-4-(trifluoromethyl)-
CID 16379
HC Yellow No. 13
CID 2799157
(S)-3-Methyl-2-(2-nitro-4-trifluoromethyl-phenylamino)-butyric acid
CID 16682162
N1-(2-Nitro-4-(trifluoromethyl)phenyl)-1,2-ethanediamine
CID 2728280
1-[2-Nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 2769970
HC Yellow No. 6
CID 5463805
(S)-2-(2-Nitro-4-trifluoromethyl-phenylamino)-propionic acid
CID 16682161
1-[2-Nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane
CID 2779425
3-{4-Nitro-2-trifluoromethyl-5-[4-(3-trifluoromethyl-phenyl)-piperazin-1-yl]-phenylamino}-propionic acid
CID 44378050
1-[2-(Dimethylsulfamoylamino)ethylamino]-2-nitro-4-(trifluoromethyl)benzene
CID 2943196
N-[2-nitro-4-(trifluoromethyl)phenyl]valine
CID 3374818
1-[2-Nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 2883112

Frequently Asked Questions

What is the IUPAC name of 3-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid?
The IUPAC name of 3-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid (CID 2764344) is 3-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid.
What is the SMILES notation for 3-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid?
The canonical SMILES for 3-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid is O=C(O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 3-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid?
The InChIKey is FRTPACJKQFUDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O4/c11-10(12,13)6-1-2-7(8(5-6)15(18)19)14-4-3-9(16)17/h1-2,5,14H,3-4H2,(H,16,17).
What are the key properties of 3-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid?
3-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid has a molecular weight of 278.19 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid is sourced from PubChem (CID 2764344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).