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

C8H12F3NO2 — CID 103250335

IUPAC3-methyl-4-(3,3,3-trifluoropropylamino)but-2-enoic acid
SMILESCC(=CC(=O)O)CNCCC(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-6(4-7(13)14)5-12-3-2-8(9,10)11/h4,12H,2-3,5H2,1H3,(H,13,14)
InChIKeyAFABUBSFXRVUKN-UHFFFAOYSA-N
MW211.18 g/mol
LogP1.56
Rot. Bonds5

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

3-methyl-4-(3,3,3-trifluoropropylamino)but-2-enoic acid (PubChem CID 103250335) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is 3-methyl-4-(3,3,3-trifluoropropylamino)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(3,3,3-trifluoropropylamino)but-2-enoic acid
PubChem CID103250335
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Name3-methyl-4-(3,3,3-trifluoropropylamino)but-2-enoic acid
SMILESCC(=CC(=O)O)CNCCC(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-6(4-7(13)14)5-12-3-2-8(9,10)11/h4,12H,2-3,5H2,1H3,(H,13,14)
InChIKeyAFABUBSFXRVUKN-UHFFFAOYSA-N
XLogP1.56
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 ≤ 51.56
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

(E)-4-(3-fluoropropylamino)but-2-enoic acid
CID 89541884
3-[[3,3,3-Trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoic acid
CID 150253742
2-[(2,2-Difluoroethylamino)methyl]pent-2-enoic acid
CID 166651800
4-(3-Fluoropropylamino)but-2-enoic acid
CID 173508108
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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3,3,3-trifluoropropylamino)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(3,3,3-trifluoropropylamino)but-2-enoic acid (CID 103250335) is 3-methyl-4-(3,3,3-trifluoropropylamino)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(3,3,3-trifluoropropylamino)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(3,3,3-trifluoropropylamino)but-2-enoic acid is CC(=CC(=O)O)CNCCC(F)(F)F.
What is the InChIKey of 3-methyl-4-(3,3,3-trifluoropropylamino)but-2-enoic acid?
The InChIKey is AFABUBSFXRVUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-6(4-7(13)14)5-12-3-2-8(9,10)11/h4,12H,2-3,5H2,1H3,(H,13,14).
What are the key properties of 3-methyl-4-(3,3,3-trifluoropropylamino)but-2-enoic acid?
3-methyl-4-(3,3,3-trifluoropropylamino)but-2-enoic acid has a molecular weight of 211.18 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3,3,3-trifluoropropylamino)but-2-enoic acid is sourced from PubChem (CID 103250335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).