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

C8H12F3NO2 — CID 79788933

IUPAC3,3,3-trifluoro-2-methyl-2-(2-methylprop-2-enylamino)propanoic acid
SMILESC=C(C)CNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-5(2)4-12-7(3,6(13)14)8(9,10)11/h12H,1,4H2,2-3H3,(H,13,14)
InChIKeySNIJFVVPOVJCNN-UHFFFAOYSA-N
MW211.18 g/mol
LogP1.56
Rot. Bonds4

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

3,3,3-trifluoro-2-methyl-2-(2-methylprop-2-enylamino)propanoic acid (PubChem CID 79788933) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(2-methylprop-2-enylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(2-methylprop-2-enylamino)propanoic acid
PubChem CID79788933
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Name3,3,3-trifluoro-2-methyl-2-(2-methylprop-2-enylamino)propanoic acid
SMILESC=C(C)CNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-5(2)4-12-7(3,6(13)14)8(9,10)11/h12H,1,4H2,2-3H3,(H,13,14)
InChIKeySNIJFVVPOVJCNN-UHFFFAOYSA-N
XLogP1.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-2-[(2,2,2-trifluoroethyl)amino]propanoic acid
CID 60997737
2-Methyl-2-(3,3,3-trifluoropropylamino)propanoic acid
CID 63227924
2-(2,2-Difluoroethylamino)-2-methylpropanoic acid
CID 65263919
2-(But-2-enylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788691
2-(But-3-enylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788918
2-(2-Chloroprop-2-enylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79789188
3,3,3-Trifluoro-2-methyl-2-(3-methylbut-2-enylamino)propanoic acid
CID 79789429
3,3,3-Trifluoro-2-[(2-hydroxy-2-methylpropyl)amino]-2-methylpropanoic acid
CID 79789654
3,3,3-Trifluoro-2-methyl-2-(pent-4-enylamino)propanoic acid
CID 79789670
2-(But-3-en-2-ylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79790132
2-(2-Bromoprop-2-enylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79790563
3,3,3-Trifluoro-2-methyl-2-(propylamino)propanoic acid
CID 79790773

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(2-methylprop-2-enylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(2-methylprop-2-enylamino)propanoic acid (CID 79788933) is 3,3,3-trifluoro-2-methyl-2-(2-methylprop-2-enylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(2-methylprop-2-enylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(2-methylprop-2-enylamino)propanoic acid is C=C(C)CNC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(2-methylprop-2-enylamino)propanoic acid?
The InChIKey is SNIJFVVPOVJCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-5(2)4-12-7(3,6(13)14)8(9,10)11/h12H,1,4H2,2-3H3,(H,13,14).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(2-methylprop-2-enylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(2-methylprop-2-enylamino)propanoic acid has a molecular weight of 211.18 g/mol, XLogP of 1.56, 4 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-methyl-2-(2-methylprop-2-enylamino)propanoic acid is sourced from PubChem (CID 79788933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).