(E)-4-amino-4-methylpent-2-enoic acid;2,2,2-trifluoroacetic acid

C8H12F3NO4 — CID 155102501

IUPAC(E)-4-amino-4-methylpent-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(N)/C=C/C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11NO2.C2HF3O2/c1-6(2,7)4-3-5(8)9;3-2(4,5)1(6)7/h3-4H,7H2,1-2H3,(H,8,9);(H,6,7)/b4-3+;
InChIKeyGIAAQKLJCFOBKR-BJILWQEISA-N
MW243.18 g/mol
LogP1.00
Rot. Bonds2

About (E)-4-amino-4-methylpent-2-enoic acid;2,2,2-trifluoroacetic acid

(E)-4-amino-4-methylpent-2-enoic acid;2,2,2-trifluoroacetic acid (PubChem CID 155102501) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is (E)-4-amino-4-methylpent-2-enoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(E)-4-amino-4-methylpent-2-enoic acid;2,2,2-trifluoroacetic acid
PubChem CID155102501
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Name(E)-4-amino-4-methylpent-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(N)/C=C/C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11NO2.C2HF3O2/c1-6(2,7)4-3-5(8)9;3-2(4,5)1(6)7/h3-4H,7H2,1-2H3,(H,8,9);(H,6,7)/b4-3+;
InChIKeyGIAAQKLJCFOBKR-BJILWQEISA-N
XLogP1.00
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-amino-4-methylpent-2-enoic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-amino-4-methylpent-2-enoic acid
CID 23441306
2-methylpropan-2-amine;2,2,2-trifluoroacetic acid;hydroiodide
CID 173177783
acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 87799840
acetic acid;tris(2,2,2-trifluoroacetic acid)
CID 175705665
acetic acid;formic acid;2,2,2-trifluoroacetic acid
CID 162535427
2-methylbutane-2,3-diamine;bis(2,2,2-trifluoroacetic acid)
CID 171930864
bis(propan-2-one);2,2,2-trifluoroacetic acid
CID 175331855
2,2,2-trifluoroacetic acid;trihydrofluoride
CID 171927516
erbium;tris(2,2,2-trifluoroacetic acid)
CID 118855690
azane;tris(2,2,2-trifluoroacetic acid)
CID 175976837
azane;pentakis(2,2,2-trifluoroacetic acid)
CID 174693543
CID 85392225
CID 85392225

Frequently Asked Questions

What is the IUPAC name of (E)-4-amino-4-methylpent-2-enoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (E)-4-amino-4-methylpent-2-enoic acid;2,2,2-trifluoroacetic acid (CID 155102501) is (E)-4-amino-4-methylpent-2-enoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (E)-4-amino-4-methylpent-2-enoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (E)-4-amino-4-methylpent-2-enoic acid;2,2,2-trifluoroacetic acid is CC(C)(N)/C=C/C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (E)-4-amino-4-methylpent-2-enoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GIAAQKLJCFOBKR-BJILWQEISA-N. The full InChI is InChI=1S/C6H11NO2.C2HF3O2/c1-6(2,7)4-3-5(8)9;3-2(4,5)1(6)7/h3-4H,7H2,1-2H3,(H,8,9);(H,6,7)/b4-3+;.
What are the key properties of (E)-4-amino-4-methylpent-2-enoic acid;2,2,2-trifluoroacetic acid?
(E)-4-amino-4-methylpent-2-enoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 243.18 g/mol, XLogP of 1.00, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-amino-4-methylpent-2-enoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155102501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).