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

C12H13F3N2O4 — CID 79790662

IUPAC2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
SMILESCCC(C)(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H13F3N2O4/c1-3-11(2,10(18)19)16-8-5-4-7(12(13,14)15)6-9(8)17(20)21/h4-6,16H,3H2,1-2H3,(H,18,19)
InChIKeyPJGILYXDGRSOIU-UHFFFAOYSA-N
MW306.24 g/mol
LogP3.28
Rot. Bonds5

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

2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid (PubChem CID 79790662) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is 2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
PubChem CID79790662
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
SMILESCCC(C)(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H13F3N2O4/c1-3-11(2,10(18)19)16-8-5-4-7(12(13,14)15)6-9(8)17(20)21/h4-6,16H,3H2,1-2H3,(H,18,19)
InChIKeyPJGILYXDGRSOIU-UHFFFAOYSA-N
XLogP3.28
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 53.28
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

2-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 79792495
3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol
CID 2799177
[2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] acetate
CID 18509880
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 80537740
1-[2-nitro-4-(trifluoromethyl)anilino]pentan-3-ol
CID 115702027
N-heptyl-2-nitro-4-(trifluoromethyl)aniline
CID 43805027
N-decyl-2-nitro-4-(trifluoromethyl)aniline
CID 162019494
(Z)-3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
CID 39116534
3,3-bis[2-nitro-4-(trifluoromethyl)anilino]butan-2-ylphosphonic acid
CID 150836565
N-ethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 61020235

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid?
The IUPAC name of 2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid (CID 79790662) is 2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid?
The canonical SMILES for 2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid is CCC(C)(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid?
The InChIKey is PJGILYXDGRSOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-3-11(2,10(18)19)16-8-5-4-7(12(13,14)15)6-9(8)17(20)21/h4-6,16H,3H2,1-2H3,(H,18,19).
What are the key properties of 2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid?
2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid has a molecular weight of 306.24 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid is sourced from PubChem (CID 79790662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).