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

C12H13F3N2O4 — CID 80537740

IUPAC2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
SMILESCC(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H13F3N2O4/c1-7(11(18)19)4-5-16-9-3-2-8(12(13,14)15)6-10(9)17(20)21/h2-3,6-7,16H,4-5H2,1H3,(H,18,19)
InChIKeyUOVIECNQTICGBO-UHFFFAOYSA-N
MW306.24 g/mol
LogP3.14
Rot. Bonds6

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

2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid (PubChem CID 80537740) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is 2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
PubChem CID80537740
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
SMILESCC(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H13F3N2O4/c1-7(11(18)19)4-5-16-9-3-2-8(12(13,14)15)6-10(9)17(20)21/h2-3,6-7,16H,4-5H2,1H3,(H,18,19)
InChIKeyUOVIECNQTICGBO-UHFFFAOYSA-N
XLogP3.14
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 53.14
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

1-[2-nitro-4-(trifluoromethyl)anilino]pentan-3-ol
CID 115702027
4-(4-cyano-2-nitroanilino)-2-methylbutanoic acid
CID 80539410
4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-2-methylbutanoic acid
CID 70372413
(2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide
CID 9277045
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol
CID 66106895
5-(4-fluoro-2-nitroanilino)-2-methylpentanoic acid
CID 113440736
4-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 116736670
4-(5-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 80539498
(3S)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylbutanamide
CID 9277077
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid?
The IUPAC name of 2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid (CID 80537740) is 2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid?
The canonical SMILES for 2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid is CC(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid?
The InChIKey is UOVIECNQTICGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-7(11(18)19)4-5-16-9-3-2-8(12(13,14)15)6-10(9)17(20)21/h2-3,6-7,16H,4-5H2,1H3,(H,18,19).
What are the key properties of 2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid?
2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid has a molecular weight of 306.24 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid is sourced from PubChem (CID 80537740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).