2-methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid

C9H14F3NO2 — CID 103261896

IUPAC2-methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid
SMILESCC(=CCNCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3NO2/c1-7(8(14)15)3-6-13-5-2-4-9(10,11)12/h3,13H,2,4-6H2,1H3,(H,14,15)
InChIKeyPCMOUUJRQZHZAA-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.95
Rot. Bonds6

About 2-methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid

2-methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid (PubChem CID 103261896) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is 2-methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid
PubChem CID103261896
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Name2-methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid
SMILESCC(=CCNCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3NO2/c1-7(8(14)15)3-6-13-5-2-4-9(10,11)12/h3,13H,2,4-6H2,1H3,(H,14,15)
InChIKeyPCMOUUJRQZHZAA-UHFFFAOYSA-N
XLogP1.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid?
The IUPAC name of 2-methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid (CID 103261896) is 2-methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid.
What is the SMILES notation for 2-methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid?
The canonical SMILES for 2-methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid is CC(=CCNCCCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid?
The InChIKey is PCMOUUJRQZHZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-7(8(14)15)3-6-13-5-2-4-9(10,11)12/h3,13H,2,4-6H2,1H3,(H,14,15).
What are the key properties of 2-methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid?
2-methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid has a molecular weight of 225.21 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid is sourced from PubChem (CID 103261896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).