5-bromo-2-ethyl-4,4,5,5-tetrafluoropent-2-enoic acid

C7H7BrF4O2 — CID 173432527

IUPAC5-bromo-2-ethyl-4,4,5,5-tetrafluoropent-2-enoic acid
SMILESCCC(=CC(F)(F)C(F)(F)Br)C(=O)O
InChIInChI=1S/C7H7BrF4O2/c1-2-4(5(13)14)3-6(9,10)7(8,11)12/h3H,2H2,1H3,(H,13,14)
InChIKeyCKLLDJKONBMARV-UHFFFAOYSA-N
MW279.03 g/mol
LogP3.03
Rot. Bonds4

About 5-bromo-2-ethyl-4,4,5,5-tetrafluoropent-2-enoic acid

5-bromo-2-ethyl-4,4,5,5-tetrafluoropent-2-enoic acid (PubChem CID 173432527) has the molecular formula C7H7BrF4O2 and a molecular weight of 279.03 g/mol. Its IUPAC name is 5-bromo-2-ethyl-4,4,5,5-tetrafluoropent-2-enoic acid.

Molecular Properties

Compound Name5-bromo-2-ethyl-4,4,5,5-tetrafluoropent-2-enoic acid
PubChem CID173432527
Molecular FormulaC7H7BrF4O2
Molecular Weight279.03 g/mol
Exact Mass277.96
IUPAC Name5-bromo-2-ethyl-4,4,5,5-tetrafluoropent-2-enoic acid
SMILESCCC(=CC(F)(F)C(F)(F)Br)C(=O)O
InChIInChI=1S/C7H7BrF4O2/c1-2-4(5(13)14)3-6(9,10)7(8,11)12/h3H,2H2,1H3,(H,13,14)
InChIKeyCKLLDJKONBMARV-UHFFFAOYSA-N
XLogP3.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.03
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethyl-4,4,5,5-tetrafluoropent-2-enoic acid?
The IUPAC name of 5-bromo-2-ethyl-4,4,5,5-tetrafluoropent-2-enoic acid (CID 173432527) is 5-bromo-2-ethyl-4,4,5,5-tetrafluoropent-2-enoic acid.
What is the SMILES notation for 5-bromo-2-ethyl-4,4,5,5-tetrafluoropent-2-enoic acid?
The canonical SMILES for 5-bromo-2-ethyl-4,4,5,5-tetrafluoropent-2-enoic acid is CCC(=CC(F)(F)C(F)(F)Br)C(=O)O.
What is the InChIKey of 5-bromo-2-ethyl-4,4,5,5-tetrafluoropent-2-enoic acid?
The InChIKey is CKLLDJKONBMARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrF4O2/c1-2-4(5(13)14)3-6(9,10)7(8,11)12/h3H,2H2,1H3,(H,13,14).
What are the key properties of 5-bromo-2-ethyl-4,4,5,5-tetrafluoropent-2-enoic acid?
5-bromo-2-ethyl-4,4,5,5-tetrafluoropent-2-enoic acid has a molecular weight of 279.03 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethyl-4,4,5,5-tetrafluoropent-2-enoic acid is sourced from PubChem (CID 173432527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).