(Z)-2-(bromomethyl)-1-ethoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one

C9H8BrF7O2 — CID 102141512

IUPAC(Z)-2-(bromomethyl)-1-ethoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one
SMILESCCO/C=C(\CBr)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H8BrF7O2/c1-2-19-4-5(3-10)6(18)7(11,12)8(13,14)9(15,16)17/h4H,2-3H2,1H3/b5-4+
InChIKeyLDQXHGBXUQNQTG-SNAWJCMRSA-N
MW361.05 g/mol
LogP3.70
Rot. Bonds6

About (Z)-2-(bromomethyl)-1-ethoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one

(Z)-2-(bromomethyl)-1-ethoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one (PubChem CID 102141512) has the molecular formula C9H8BrF7O2 and a molecular weight of 361.05 g/mol. Its IUPAC name is (Z)-2-(bromomethyl)-1-ethoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one.

Molecular Properties

Compound Name(Z)-2-(bromomethyl)-1-ethoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one
PubChem CID102141512
Molecular FormulaC9H8BrF7O2
Molecular Weight361.05 g/mol
Exact Mass359.96
IUPAC Name(Z)-2-(bromomethyl)-1-ethoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one
SMILESCCO/C=C(\CBr)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H8BrF7O2/c1-2-19-4-5(3-10)6(18)7(11,12)8(13,14)9(15,16)17/h4H,2-3H2,1H3/b5-4+
InChIKeyLDQXHGBXUQNQTG-SNAWJCMRSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.05
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (Z)-2-(bromomethyl)-1-ethoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one?
The IUPAC name of (Z)-2-(bromomethyl)-1-ethoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one (CID 102141512) is (Z)-2-(bromomethyl)-1-ethoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one.
What is the SMILES notation for (Z)-2-(bromomethyl)-1-ethoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one?
The canonical SMILES for (Z)-2-(bromomethyl)-1-ethoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one is CCO/C=C(\CBr)C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (Z)-2-(bromomethyl)-1-ethoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one?
The InChIKey is LDQXHGBXUQNQTG-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H8BrF7O2/c1-2-19-4-5(3-10)6(18)7(11,12)8(13,14)9(15,16)17/h4H,2-3H2,1H3/b5-4+.
What are the key properties of (Z)-2-(bromomethyl)-1-ethoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one?
(Z)-2-(bromomethyl)-1-ethoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one has a molecular weight of 361.05 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(bromomethyl)-1-ethoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one is sourced from PubChem (CID 102141512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).