2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetic acid

C10H9F3N2O4 — CID 3830553

IUPAC2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetic acid
SMILESCN(CC(=O)O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9F3N2O4/c1-14(5-9(16)17)7-3-2-6(10(11,12)13)4-8(7)15(18)19/h2-4H,5H2,1H3,(H,16,17)
InChIKeyKNIKUGYZTHXKJS-UHFFFAOYSA-N
MW278.19 g/mol
LogP2.13
Rot. Bonds4

About 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetic acid

2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetic acid (PubChem CID 3830553) has the molecular formula C10H9F3N2O4 and a molecular weight of 278.19 g/mol. Its IUPAC name is 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetic acid
PubChem CID3830553
Molecular FormulaC10H9F3N2O4
Molecular Weight278.19 g/mol
Exact Mass278.05
IUPAC Name2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetic acid
SMILESCN(CC(=O)O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9F3N2O4/c1-14(5-9(16)17)7-3-2-6(10(11,12)13)4-8(7)15(18)19/h2-4H,5H2,1H3,(H,16,17)
InChIKeyKNIKUGYZTHXKJS-UHFFFAOYSA-N
XLogP2.13
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 52.13
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetic acid?
The IUPAC name of 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetic acid (CID 3830553) is 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetic acid.
What is the SMILES notation for 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetic acid?
The canonical SMILES for 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetic acid is CN(CC(=O)O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetic acid?
The InChIKey is KNIKUGYZTHXKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O4/c1-14(5-9(16)17)7-3-2-6(10(11,12)13)4-8(7)15(18)19/h2-4H,5H2,1H3,(H,16,17).
What are the key properties of 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetic acid?
2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetic acid has a molecular weight of 278.19 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetic acid is sourced from PubChem (CID 3830553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).