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

C9H14F3NO2 — CID 103261909

IUPAC3-methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid
SMILESCC(=CC(=O)O)CNCCCC(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-7(5-8(14)15)6-13-4-2-3-9(10,11)12/h5,13H,2-4,6H2,1H3,(H,14,15)
InChIKeyIEPRGFJIRZRFHQ-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.95
Rot. Bonds6

About 3-methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid

3-methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid (PubChem CID 103261909) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is 3-methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid
PubChem CID103261909
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Name3-methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid
SMILESCC(=CC(=O)O)CNCCCC(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-7(5-8(14)15)6-13-4-2-3-9(10,11)12/h5,13H,2-4,6H2,1H3,(H,14,15)
InChIKeyIEPRGFJIRZRFHQ-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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Related Compounds

3-Methyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 77005830
4-[Ethyl(2,2,2-trifluoroethyl)amino]-3-methylbut-2-enoic acid
CID 77005976
3-Methyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 77006023
3-Methyl-4-[methyl(3,3,3-trifluoropropyl)amino]but-2-enoic acid
CID 77073398
2-Methyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
CID 103235293
(E)-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
CID 103235306
3-Methyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
CID 103235308
2-Methyl-4-(3,3,3-trifluoropropylamino)but-2-enoic acid
CID 103250321
(E)-4-(3,3,3-trifluoropropylamino)but-2-enoic acid
CID 103250333
3-Methyl-4-(3,3,3-trifluoropropylamino)but-2-enoic acid
CID 103250335
3-Methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid
CID 103251702
4-(2,2-Difluoroethylamino)-2-methylbut-2-enoic acid
CID 103260404

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid (CID 103261909) is 3-methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid is CC(=CC(=O)O)CNCCCC(F)(F)F.
What is the InChIKey of 3-methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid?
The InChIKey is IEPRGFJIRZRFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-7(5-8(14)15)6-13-4-2-3-9(10,11)12/h5,13H,2-4,6H2,1H3,(H,14,15).
What are the key properties of 3-methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid?
3-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 3-methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid is sourced from PubChem (CID 103261909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).