(Z)-3-bromo-1,1,1-trifluoro-4-propoxybut-3-en-2-one

C7H8BrF3O2 — CID 99989476

IUPAC(Z)-3-bromo-1,1,1-trifluoro-4-propoxybut-3-en-2-one
SMILESCCCO/C=C(\Br)C(=O)C(F)(F)F
InChIInChI=1S/C7H8BrF3O2/c1-2-3-13-4-5(8)6(12)7(9,10)11/h4H,2-3H2,1H3/b5-4-
InChIKeyHZGRMUXOHUPLJC-PLNGDYQASA-N
MW261.04 g/mol
LogP2.78
Rot. Bonds4

About (Z)-3-bromo-1,1,1-trifluoro-4-propoxybut-3-en-2-one

(Z)-3-bromo-1,1,1-trifluoro-4-propoxybut-3-en-2-one (PubChem CID 99989476) has the molecular formula C7H8BrF3O2 and a molecular weight of 261.04 g/mol. Its IUPAC name is (Z)-3-bromo-1,1,1-trifluoro-4-propoxybut-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-bromo-1,1,1-trifluoro-4-propoxybut-3-en-2-one
PubChem CID99989476
Molecular FormulaC7H8BrF3O2
Molecular Weight261.04 g/mol
Exact Mass259.97
IUPAC Name(Z)-3-bromo-1,1,1-trifluoro-4-propoxybut-3-en-2-one
SMILESCCCO/C=C(\Br)C(=O)C(F)(F)F
InChIInChI=1S/C7H8BrF3O2/c1-2-3-13-4-5(8)6(12)7(9,10)11/h4H,2-3H2,1H3/b5-4-
InChIKeyHZGRMUXOHUPLJC-PLNGDYQASA-N
XLogP2.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.04
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-bromo-1,1,1-trifluoro-4-propoxybut-3-en-2-one?
The IUPAC name of (Z)-3-bromo-1,1,1-trifluoro-4-propoxybut-3-en-2-one (CID 99989476) is (Z)-3-bromo-1,1,1-trifluoro-4-propoxybut-3-en-2-one.
What is the SMILES notation for (Z)-3-bromo-1,1,1-trifluoro-4-propoxybut-3-en-2-one?
The canonical SMILES for (Z)-3-bromo-1,1,1-trifluoro-4-propoxybut-3-en-2-one is CCCO/C=C(\Br)C(=O)C(F)(F)F.
What is the InChIKey of (Z)-3-bromo-1,1,1-trifluoro-4-propoxybut-3-en-2-one?
The InChIKey is HZGRMUXOHUPLJC-PLNGDYQASA-N. The full InChI is InChI=1S/C7H8BrF3O2/c1-2-3-13-4-5(8)6(12)7(9,10)11/h4H,2-3H2,1H3/b5-4-.
What are the key properties of (Z)-3-bromo-1,1,1-trifluoro-4-propoxybut-3-en-2-one?
(Z)-3-bromo-1,1,1-trifluoro-4-propoxybut-3-en-2-one has a molecular weight of 261.04 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-bromo-1,1,1-trifluoro-4-propoxybut-3-en-2-one is sourced from PubChem (CID 99989476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).