2-methyl-3-[methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoic acid

C14H18F3NO2 — CID 65071606

IUPAC2-methyl-3-[methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoic acid
SMILESCC(CN(C)C(C)c1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C14H18F3NO2/c1-9(13(19)20)8-18(3)10(2)11-4-6-12(7-5-11)14(15,16)17/h4-7,9-10H,8H2,1-3H3,(H,19,20)
InChIKeyDOWOMUJAZTWHIK-UHFFFAOYSA-N
MW289.30 g/mol
LogP3.42
Rot. Bonds5

About 2-methyl-3-[methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoic acid

2-methyl-3-[methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoic acid (PubChem CID 65071606) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoic acid
PubChem CID65071606
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name2-methyl-3-[methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoic acid
SMILESCC(CN(C)C(C)c1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C14H18F3NO2/c1-9(13(19)20)8-18(3)10(2)11-4-6-12(7-5-11)14(15,16)17/h4-7,9-10H,8H2,1-3H3,(H,19,20)
InChIKeyDOWOMUJAZTWHIK-UHFFFAOYSA-N
XLogP3.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(4-hydroxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 65072257
3-[1-(4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 65071757
3-[1-[4-(difluoromethoxy)phenyl]ethyl-methylamino]-2-methylpropanoic acid
CID 65066943
2-methyl-3-[methyl-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]amino]propanoic acid
CID 122011422
2-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid
CID 55031151
3-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 110838634
2-methyl-3-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanoic acid
CID 82319389
N'-methyl-N'-[1-[4-(trifluoromethyl)phenyl]ethyl]ethane-1,2-diamine
CID 62682731
2-methyl-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 81007800
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
2-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 68887185

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoic acid (CID 65071606) is 2-methyl-3-[methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoic acid is CC(CN(C)C(C)c1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoic acid?
The InChIKey is DOWOMUJAZTWHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-9(13(19)20)8-18(3)10(2)11-4-6-12(7-5-11)14(15,16)17/h4-7,9-10H,8H2,1-3H3,(H,19,20).
What are the key properties of 2-methyl-3-[methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoic acid?
2-methyl-3-[methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoic acid has a molecular weight of 289.30 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoic acid is sourced from PubChem (CID 65071606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).