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

C15H20F3NO2 — CID 82319389

IUPAC2-methyl-3-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanoic acid
SMILESCC(C)CN(CC(C)C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H20F3NO2/c1-10(2)8-19(9-11(3)14(20)21)13-6-4-12(5-7-13)15(16,17)18/h4-7,10-11H,8-9H2,1-3H3,(H,20,21)
InChIKeyAGKLXJUTKJYDKN-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.89
Rot. Bonds6

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

2-methyl-3-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanoic acid (PubChem CID 82319389) has the molecular formula C15H20F3NO2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-methyl-3-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanoic acid
PubChem CID82319389
Molecular FormulaC15H20F3NO2
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Name2-methyl-3-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanoic acid
SMILESCC(C)CN(CC(C)C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H20F3NO2/c1-10(2)8-19(9-11(3)14(20)21)13-6-4-12(5-7-13)15(16,17)18/h4-7,10-11H,8-9H2,1-3H3,(H,20,21)
InChIKeyAGKLXJUTKJYDKN-UHFFFAOYSA-N
XLogP3.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-[N-propyl-4-(trifluoromethyl)anilino]propanoic acid
CID 82317921
2-methyl-3-[N-prop-2-enyl-4-(trifluoromethyl)anilino]propanoic acid
CID 82317719
3-(4-tert-butyl-N-ethylanilino)-2-methylpropanoic acid
CID 82318878
2-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid
CID 55031151
3-[3-fluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid
CID 82319342
2-methyl-3-[methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoic acid
CID 65071606
3-(4-tert-butyl-N-prop-2-enylanilino)-2-methylpropanoic acid
CID 82317679
N-methyl-N-(2-methylpropyl)-4-(trifluoromethyl)aniline
CID 134254928
2-methyl-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 81007800
3-[2,5-difluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid
CID 82319387
2-methyl-3-[methyl-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]amino]propanoic acid
CID 122011422
3-(N-ethyl-4-propan-2-ylanilino)-2-methylpropanoic acid
CID 82318873

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanoic acid?
The IUPAC name of 2-methyl-3-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanoic acid (CID 82319389) is 2-methyl-3-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanoic acid?
The canonical SMILES for 2-methyl-3-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanoic acid is CC(C)CN(CC(C)C(=O)O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-3-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanoic acid?
The InChIKey is AGKLXJUTKJYDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO2/c1-10(2)8-19(9-11(3)14(20)21)13-6-4-12(5-7-13)15(16,17)18/h4-7,10-11H,8-9H2,1-3H3,(H,20,21).
What are the key properties of 2-methyl-3-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanoic acid?
2-methyl-3-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanoic acid has a molecular weight of 303.32 g/mol, XLogP of 3.89, 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-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanoic acid is sourced from PubChem (CID 82319389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).