2-methyl-3-(2,3,4-trifluoro-N-prop-2-enylanilino)propanoic acid

C13H14F3NO2 — CID 82317722

IUPAC2-methyl-3-(2,3,4-trifluoro-N-prop-2-enylanilino)propanoic acid
SMILESC=CCN(CC(C)C(=O)O)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H14F3NO2/c1-3-6-17(7-8(2)13(18)19)10-5-4-9(14)11(15)12(10)16/h3-5,8H,1,6-7H2,2H3,(H,18,19)
InChIKeyCZYGSLKIULSXOK-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.82
Rot. Bonds6

About 2-methyl-3-(2,3,4-trifluoro-N-prop-2-enylanilino)propanoic acid

2-methyl-3-(2,3,4-trifluoro-N-prop-2-enylanilino)propanoic acid (PubChem CID 82317722) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is 2-methyl-3-(2,3,4-trifluoro-N-prop-2-enylanilino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(2,3,4-trifluoro-N-prop-2-enylanilino)propanoic acid
PubChem CID82317722
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name2-methyl-3-(2,3,4-trifluoro-N-prop-2-enylanilino)propanoic acid
SMILESC=CCN(CC(C)C(=O)O)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H14F3NO2/c1-3-6-17(7-8(2)13(18)19)10-5-4-9(14)11(15)12(10)16/h3-5,8H,1,6-7H2,2H3,(H,18,19)
InChIKeyCZYGSLKIULSXOK-UHFFFAOYSA-N
XLogP2.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[N-(cyanomethyl)-2,3,4-trifluoroanilino]-2-methylpropanoic acid
CID 82318555
3-(2,4-dimethyl-N-prop-2-enylanilino)-2-methylpropanoic acid
CID 82317685
3-(3,4-dichloro-N-prop-2-enylanilino)-2-methylpropanoic acid
CID 82317639
2-methyl-3-[N-prop-2-enyl-4-(trifluoromethyl)anilino]propanoic acid
CID 82317719
3-(4-tert-butyl-N-prop-2-enylanilino)-2-methylpropanoic acid
CID 82317679
3-[2-carboxypropyl(prop-2-enyl)amino]benzoic acid
CID 82317662
3-[(4-chlorobenzoyl)-prop-2-enylamino]-2-methylpropanoic acid
CID 82325395
3-[(2-chloro-3-pyridinyl)-prop-2-enylamino]-2-methylpropanoic acid
CID 82317724
3-[(4-fluorobenzoyl)-prop-2-enylamino]-2-methylpropanoic acid
CID 82324895
2-(2,3,4-trifluoro-N-methylanilino)propanoic acid
CID 67367878
3-[2,4-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
CID 82319217
3-[2,5-difluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid
CID 82319387

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2,3,4-trifluoro-N-prop-2-enylanilino)propanoic acid?
The IUPAC name of 2-methyl-3-(2,3,4-trifluoro-N-prop-2-enylanilino)propanoic acid (CID 82317722) is 2-methyl-3-(2,3,4-trifluoro-N-prop-2-enylanilino)propanoic acid.
What is the SMILES notation for 2-methyl-3-(2,3,4-trifluoro-N-prop-2-enylanilino)propanoic acid?
The canonical SMILES for 2-methyl-3-(2,3,4-trifluoro-N-prop-2-enylanilino)propanoic acid is C=CCN(CC(C)C(=O)O)c1ccc(F)c(F)c1F.
What is the InChIKey of 2-methyl-3-(2,3,4-trifluoro-N-prop-2-enylanilino)propanoic acid?
The InChIKey is CZYGSLKIULSXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-3-6-17(7-8(2)13(18)19)10-5-4-9(14)11(15)12(10)16/h3-5,8H,1,6-7H2,2H3,(H,18,19).
What are the key properties of 2-methyl-3-(2,3,4-trifluoro-N-prop-2-enylanilino)propanoic acid?
2-methyl-3-(2,3,4-trifluoro-N-prop-2-enylanilino)propanoic acid has a molecular weight of 273.25 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2,3,4-trifluoro-N-prop-2-enylanilino)propanoic acid is sourced from PubChem (CID 82317722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).