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

C6H7F3O2 — CID 87118414

IUPAC(E)-2-ethyl-4,4,4-trifluorobut-2-enoic acid
SMILESCC/C(=C\C(F)(F)F)C(=O)O
InChIInChI=1S/C6H7F3O2/c1-2-4(5(10)11)3-6(7,8)9/h3H,2H2,1H3,(H,10,11)/b4-3+
InChIKeyYUCGDISABATVHK-ONEGZZNKSA-N
MW168.11 g/mol
LogP1.97
Rot. Bonds2

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

(E)-2-ethyl-4,4,4-trifluorobut-2-enoic acid (PubChem CID 87118414) has the molecular formula C6H7F3O2 and a molecular weight of 168.11 g/mol. Its IUPAC name is (E)-2-ethyl-4,4,4-trifluorobut-2-enoic acid.

Molecular Properties

Compound Name(E)-2-ethyl-4,4,4-trifluorobut-2-enoic acid
PubChem CID87118414
Molecular FormulaC6H7F3O2
Molecular Weight168.11 g/mol
Exact Mass168.04
IUPAC Name(E)-2-ethyl-4,4,4-trifluorobut-2-enoic acid
SMILESCC/C(=C\C(F)(F)F)C(=O)O
InChIInChI=1S/C6H7F3O2/c1-2-4(5(10)11)3-6(7,8)9/h3H,2H2,1H3,(H,10,11)/b4-3+
InChIKeyYUCGDISABATVHK-ONEGZZNKSA-N
XLogP1.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.11
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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)-2-ethyl-4,4,4-trifluorobut-2-enoic acid?
The IUPAC name of (E)-2-ethyl-4,4,4-trifluorobut-2-enoic acid (CID 87118414) is (E)-2-ethyl-4,4,4-trifluorobut-2-enoic acid.
What is the SMILES notation for (E)-2-ethyl-4,4,4-trifluorobut-2-enoic acid?
The canonical SMILES for (E)-2-ethyl-4,4,4-trifluorobut-2-enoic acid is CC/C(=C\C(F)(F)F)C(=O)O.
What is the InChIKey of (E)-2-ethyl-4,4,4-trifluorobut-2-enoic acid?
The InChIKey is YUCGDISABATVHK-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H7F3O2/c1-2-4(5(10)11)3-6(7,8)9/h3H,2H2,1H3,(H,10,11)/b4-3+.
What are the key properties of (E)-2-ethyl-4,4,4-trifluorobut-2-enoic acid?
(E)-2-ethyl-4,4,4-trifluorobut-2-enoic acid has a molecular weight of 168.11 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethyl-4,4,4-trifluorobut-2-enoic acid is sourced from PubChem (CID 87118414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).