3,3,3-trifluoro-2-[(2-methylprop-2-enylamino)methyl]propanoic acid

C8H12F3NO2 — CID 103268202

IUPAC3,3,3-trifluoro-2-[(2-methylprop-2-enylamino)methyl]propanoic acid
SMILESC=C(C)CNCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-5(2)3-12-4-6(7(13)14)8(9,10)11/h6,12H,1,3-4H2,2H3,(H,13,14)
InChIKeyMDKYDKFLIOUQAY-UHFFFAOYSA-N
MW211.18 g/mol
LogP1.42
Rot. Bonds5

About 3,3,3-trifluoro-2-[(2-methylprop-2-enylamino)methyl]propanoic acid

3,3,3-trifluoro-2-[(2-methylprop-2-enylamino)methyl]propanoic acid (PubChem CID 103268202) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2-methylprop-2-enylamino)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2-methylprop-2-enylamino)methyl]propanoic acid
PubChem CID103268202
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Name3,3,3-trifluoro-2-[(2-methylprop-2-enylamino)methyl]propanoic acid
SMILESC=C(C)CNCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-5(2)3-12-4-6(7(13)14)8(9,10)11/h6,12H,1,3-4H2,2H3,(H,13,14)
InChIKeyMDKYDKFLIOUQAY-UHFFFAOYSA-N
XLogP1.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2-methylprop-2-enylamino)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(2-methylprop-2-enylamino)methyl]propanoic acid (CID 103268202) is 3,3,3-trifluoro-2-[(2-methylprop-2-enylamino)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2-methylprop-2-enylamino)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(2-methylprop-2-enylamino)methyl]propanoic acid is C=C(C)CNCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(2-methylprop-2-enylamino)methyl]propanoic acid?
The InChIKey is MDKYDKFLIOUQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-5(2)3-12-4-6(7(13)14)8(9,10)11/h6,12H,1,3-4H2,2H3,(H,13,14).
What are the key properties of 3,3,3-trifluoro-2-[(2-methylprop-2-enylamino)methyl]propanoic acid?
3,3,3-trifluoro-2-[(2-methylprop-2-enylamino)methyl]propanoic acid has a molecular weight of 211.18 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2-methylprop-2-enylamino)methyl]propanoic acid is sourced from PubChem (CID 103268202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).