(E)-3-amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid

C6H8F3NO2 — CID 87831469

IUPAC(E)-3-amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid
SMILESCC/C(C(=O)O)=C(\N)C(F)(F)F
InChIInChI=1S/C6H8F3NO2/c1-2-3(5(11)12)4(10)6(7,8)9/h2,10H2,1H3,(H,11,12)/b4-3+
InChIKeyWJIWUULBKFDARG-ONEGZZNKSA-N
MW183.13 g/mol
LogP1.26
Rot. Bonds2

About (E)-3-amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid

(E)-3-amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid (PubChem CID 87831469) has the molecular formula C6H8F3NO2 and a molecular weight of 183.13 g/mol. Its IUPAC name is (E)-3-amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid
PubChem CID87831469
Molecular FormulaC6H8F3NO2
Molecular Weight183.13 g/mol
Exact Mass183.05
IUPAC Name(E)-3-amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid
SMILESCC/C(C(=O)O)=C(\N)C(F)(F)F
InChIInChI=1S/C6H8F3NO2/c1-2-3(5(11)12)4(10)6(7,8)9/h2,10H2,1H3,(H,11,12)/b4-3+
InChIKeyWJIWUULBKFDARG-ONEGZZNKSA-N
XLogP1.26
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.13
LogP ≤ 51.26
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid?
The IUPAC name of (E)-3-amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid (CID 87831469) is (E)-3-amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid.
What is the SMILES notation for (E)-3-amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid?
The canonical SMILES for (E)-3-amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid is CC/C(C(=O)O)=C(\N)C(F)(F)F.
What is the InChIKey of (E)-3-amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid?
The InChIKey is WJIWUULBKFDARG-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H8F3NO2/c1-2-3(5(11)12)4(10)6(7,8)9/h2,10H2,1H3,(H,11,12)/b4-3+.
What are the key properties of (E)-3-amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid?
(E)-3-amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid has a molecular weight of 183.13 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-ethyl-4,4,4-trifluorobut-2-enoic acid is sourced from PubChem (CID 87831469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).