2-methyl-3-[N-prop-2-enyl-4-(trifluoromethyl)anilino]propanoic acid

C14H16F3NO2 — CID 82317719

IUPAC2-methyl-3-[N-prop-2-enyl-4-(trifluoromethyl)anilino]propanoic acid
SMILESC=CCN(CC(C)C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO2/c1-3-8-18(9-10(2)13(19)20)12-6-4-11(5-7-12)14(15,16)17/h3-7,10H,1,8-9H2,2H3,(H,19,20)
InChIKeyRBQXADDYYWCYPR-UHFFFAOYSA-N
MW287.28 g/mol
LogP3.42
Rot. Bonds6

About 2-methyl-3-[N-prop-2-enyl-4-(trifluoromethyl)anilino]propanoic acid

2-methyl-3-[N-prop-2-enyl-4-(trifluoromethyl)anilino]propanoic acid (PubChem CID 82317719) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is 2-methyl-3-[N-prop-2-enyl-4-(trifluoromethyl)anilino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[N-prop-2-enyl-4-(trifluoromethyl)anilino]propanoic acid
PubChem CID82317719
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name2-methyl-3-[N-prop-2-enyl-4-(trifluoromethyl)anilino]propanoic acid
SMILESC=CCN(CC(C)C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO2/c1-3-8-18(9-10(2)13(19)20)12-6-4-11(5-7-12)14(15,16)17/h3-7,10H,1,8-9H2,2H3,(H,19,20)
InChIKeyRBQXADDYYWCYPR-UHFFFAOYSA-N
XLogP3.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(4-tert-butyl-N-prop-2-enylanilino)-2-methylpropanoic acid
CID 82317679
2-methyl-3-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanoic acid
CID 82319389
2-methyl-3-[N-propyl-4-(trifluoromethyl)anilino]propanoic acid
CID 82317921
3-(3,4-dichloro-N-prop-2-enylanilino)-2-methylpropanoic acid
CID 82317639
3-[2-carboxypropyl(prop-2-enyl)amino]benzoic acid
CID 82317662
2-methyl-3-(2,3,4-trifluoro-N-prop-2-enylanilino)propanoic acid
CID 82317722
3-(4-tert-butyl-N-ethylanilino)-2-methylpropanoic acid
CID 82318878
2-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid
CID 55031151
2-methyl-3-[methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoic acid
CID 65071606
3-(2,4-dimethyl-N-prop-2-enylanilino)-2-methylpropanoic acid
CID 82317685
3-[4-fluoro-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
CID 82319647
3-[(2-chloro-3-pyridinyl)-prop-2-enylamino]-2-methylpropanoic acid
CID 82317724

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[N-prop-2-enyl-4-(trifluoromethyl)anilino]propanoic acid?
The IUPAC name of 2-methyl-3-[N-prop-2-enyl-4-(trifluoromethyl)anilino]propanoic acid (CID 82317719) is 2-methyl-3-[N-prop-2-enyl-4-(trifluoromethyl)anilino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[N-prop-2-enyl-4-(trifluoromethyl)anilino]propanoic acid?
The canonical SMILES for 2-methyl-3-[N-prop-2-enyl-4-(trifluoromethyl)anilino]propanoic acid is C=CCN(CC(C)C(=O)O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-3-[N-prop-2-enyl-4-(trifluoromethyl)anilino]propanoic acid?
The InChIKey is RBQXADDYYWCYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-3-8-18(9-10(2)13(19)20)12-6-4-11(5-7-12)14(15,16)17/h3-7,10H,1,8-9H2,2H3,(H,19,20).
What are the key properties of 2-methyl-3-[N-prop-2-enyl-4-(trifluoromethyl)anilino]propanoic acid?
2-methyl-3-[N-prop-2-enyl-4-(trifluoromethyl)anilino]propanoic acid has a molecular weight of 287.28 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[N-prop-2-enyl-4-(trifluoromethyl)anilino]propanoic acid is sourced from PubChem (CID 82317719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).