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

C9H14F3NO2 — CID 106190456

IUPAC3,3,3-trifluoro-2-[(3-methylbut-2-enylamino)methyl]propanoic acid
SMILESCC(C)=CCNCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-6(2)3-4-13-5-7(8(14)15)9(10,11)12/h3,7,13H,4-5H2,1-2H3,(H,14,15)
InChIKeyKINMDAYEZOSFTM-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.81
Rot. Bonds5

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

3,3,3-trifluoro-2-[(3-methylbut-2-enylamino)methyl]propanoic acid (PubChem CID 106190456) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-methylbut-2-enylamino)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-methylbut-2-enylamino)methyl]propanoic acid
PubChem CID106190456
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Name3,3,3-trifluoro-2-[(3-methylbut-2-enylamino)methyl]propanoic acid
SMILESCC(C)=CCNCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-6(2)3-4-13-5-7(8(14)15)9(10,11)12/h3,7,13H,4-5H2,1-2H3,(H,14,15)
InChIKeyKINMDAYEZOSFTM-UHFFFAOYSA-N
XLogP1.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(3-methylbut-2-enylamino)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(3-methylbut-2-enylamino)methyl]propanoic acid (CID 106190456) is 3,3,3-trifluoro-2-[(3-methylbut-2-enylamino)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-methylbut-2-enylamino)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-methylbut-2-enylamino)methyl]propanoic acid is CC(C)=CCNCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-methylbut-2-enylamino)methyl]propanoic acid?
The InChIKey is KINMDAYEZOSFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-6(2)3-4-13-5-7(8(14)15)9(10,11)12/h3,7,13H,4-5H2,1-2H3,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-[(3-methylbut-2-enylamino)methyl]propanoic acid?
3,3,3-trifluoro-2-[(3-methylbut-2-enylamino)methyl]propanoic acid has a molecular weight of 225.21 g/mol, XLogP of 1.81, 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-[(3-methylbut-2-enylamino)methyl]propanoic acid is sourced from PubChem (CID 106190456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).