(E)-4-amino-2-(trifluoromethyl)but-2-enoic acid

C5H6F3NO2 — CID 10397201

IUPAC(E)-4-amino-2-(trifluoromethyl)but-2-enoic acid
SMILESNC/C=C(\C(=O)O)C(F)(F)F
InChIInChI=1S/C5H6F3NO2/c6-5(7,8)3(1-2-9)4(10)11/h1H,2,9H2,(H,10,11)/b3-1+
InChIKeyBXTMKTGORKOPIU-HNQUOIGGSA-N
MW169.10 g/mol
LogP0.52
Rot. Bonds2

About (E)-4-amino-2-(trifluoromethyl)but-2-enoic acid

(E)-4-amino-2-(trifluoromethyl)but-2-enoic acid (PubChem CID 10397201) has the molecular formula C5H6F3NO2 and a molecular weight of 169.10 g/mol. Its IUPAC name is (E)-4-amino-2-(trifluoromethyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-amino-2-(trifluoromethyl)but-2-enoic acid
PubChem CID10397201
Molecular FormulaC5H6F3NO2
Molecular Weight169.10 g/mol
Exact Mass169.04
IUPAC Name(E)-4-amino-2-(trifluoromethyl)but-2-enoic acid
SMILESNC/C=C(\C(=O)O)C(F)(F)F
InChIInChI=1S/C5H6F3NO2/c6-5(7,8)3(1-2-9)4(10)11/h1H,2,9H2,(H,10,11)/b3-1+
InChIKeyBXTMKTGORKOPIU-HNQUOIGGSA-N
XLogP0.52
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.10
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Amino-2-fluorobut-2-enoic acid
CID 6443915
(Z)-4-amino-2-(fluoromethyl)but-2-enoic acid
CID 44378095
4-Amino-2-methylbut-2-enoic acid
CID 10103145
trans-4-Amino-2-fluorobut-2-enoic acid
CID 55284993
CID 54336498
CID 54336498
CID 195033
CID 195033
5-Amino-2-(difluoromethyl)pent-2-enoic acid
CID 91287657
(Z)-4-amino-2-(trifluoromethyl)but-2-enoic acid
CID 10397200
2-Methyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
CID 103235293
4-(2,2-Difluoroethylamino)-2-methylbut-2-enoic acid
CID 103260404
2-Methyl-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid
CID 103261616
(E)-4-amino-2-(fluoromethyl)but-2-enoic acid
CID 133616417

Frequently Asked Questions

What is the IUPAC name of (E)-4-amino-2-(trifluoromethyl)but-2-enoic acid?
The IUPAC name of (E)-4-amino-2-(trifluoromethyl)but-2-enoic acid (CID 10397201) is (E)-4-amino-2-(trifluoromethyl)but-2-enoic acid.
What is the SMILES notation for (E)-4-amino-2-(trifluoromethyl)but-2-enoic acid?
The canonical SMILES for (E)-4-amino-2-(trifluoromethyl)but-2-enoic acid is NC/C=C(\C(=O)O)C(F)(F)F.
What is the InChIKey of (E)-4-amino-2-(trifluoromethyl)but-2-enoic acid?
The InChIKey is BXTMKTGORKOPIU-HNQUOIGGSA-N. The full InChI is InChI=1S/C5H6F3NO2/c6-5(7,8)3(1-2-9)4(10)11/h1H,2,9H2,(H,10,11)/b3-1+.
What are the key properties of (E)-4-amino-2-(trifluoromethyl)but-2-enoic acid?
(E)-4-amino-2-(trifluoromethyl)but-2-enoic acid has a molecular weight of 169.10 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-amino-2-(trifluoromethyl)but-2-enoic acid is sourced from PubChem (CID 10397201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).