(Z)-3-(bromomethyl)-1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one

C7H8BrClF2O2 — CID 102141510

IUPAC(Z)-3-(bromomethyl)-1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one
SMILESCCO/C=C(\CBr)C(=O)C(F)(F)Cl
InChIInChI=1S/C7H8BrClF2O2/c1-2-13-4-5(3-8)6(12)7(9,10)11/h4H,2-3H2,1H3/b5-4+
InChIKeySSJIQNMFFBUBCF-SNAWJCMRSA-N
MW277.49 g/mol
LogP2.70
Rot. Bonds5

About (Z)-3-(bromomethyl)-1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one

(Z)-3-(bromomethyl)-1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one (PubChem CID 102141510) has the molecular formula C7H8BrClF2O2 and a molecular weight of 277.49 g/mol. Its IUPAC name is (Z)-3-(bromomethyl)-1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-(bromomethyl)-1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one
PubChem CID102141510
Molecular FormulaC7H8BrClF2O2
Molecular Weight277.49 g/mol
Exact Mass275.94
IUPAC Name(Z)-3-(bromomethyl)-1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one
SMILESCCO/C=C(\CBr)C(=O)C(F)(F)Cl
InChIInChI=1S/C7H8BrClF2O2/c1-2-13-4-5(3-8)6(12)7(9,10)11/h4H,2-3H2,1H3/b5-4+
InChIKeySSJIQNMFFBUBCF-SNAWJCMRSA-N
XLogP2.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.49
LogP ≤ 52.70
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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(bromomethyl)-1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one?
The IUPAC name of (Z)-3-(bromomethyl)-1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one (CID 102141510) is (Z)-3-(bromomethyl)-1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one.
What is the SMILES notation for (Z)-3-(bromomethyl)-1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one?
The canonical SMILES for (Z)-3-(bromomethyl)-1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one is CCO/C=C(\CBr)C(=O)C(F)(F)Cl.
What is the InChIKey of (Z)-3-(bromomethyl)-1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one?
The InChIKey is SSJIQNMFFBUBCF-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H8BrClF2O2/c1-2-13-4-5(3-8)6(12)7(9,10)11/h4H,2-3H2,1H3/b5-4+.
What are the key properties of (Z)-3-(bromomethyl)-1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one?
(Z)-3-(bromomethyl)-1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one has a molecular weight of 277.49 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(bromomethyl)-1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one is sourced from PubChem (CID 102141510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).