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

C7H8BrF3O2 — CID 102141509

IUPAC(Z)-3-(bromomethyl)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
SMILESCCO/C=C(\CBr)C(=O)C(F)(F)F
InChIInChI=1S/C7H8BrF3O2/c1-2-13-4-5(3-8)6(12)7(9,10)11/h4H,2-3H2,1H3/b5-4+
InChIKeyVLKKRLUOSBDFCO-SNAWJCMRSA-N
MW261.04 g/mol
LogP2.43
Rot. Bonds4

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

(Z)-3-(bromomethyl)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one (PubChem CID 102141509) has the molecular formula C7H8BrF3O2 and a molecular weight of 261.04 g/mol. Its IUPAC name is (Z)-3-(bromomethyl)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-(bromomethyl)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
PubChem CID102141509
Molecular FormulaC7H8BrF3O2
Molecular Weight261.04 g/mol
Exact Mass259.97
IUPAC Name(Z)-3-(bromomethyl)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
SMILESCCO/C=C(\CBr)C(=O)C(F)(F)F
InChIInChI=1S/C7H8BrF3O2/c1-2-13-4-5(3-8)6(12)7(9,10)11/h4H,2-3H2,1H3/b5-4+
InChIKeyVLKKRLUOSBDFCO-SNAWJCMRSA-N
XLogP2.43
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 ≤ 52.43
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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Related Compounds

(3E)-4-ethoxy-1,1,1-trifluoro-3-methylbut-3-en-2-one
CID 10997657
4-Ethoxy-1,1,1-trifluoro-3-methylbut-3-EN-2-one
CID 71346495
(3E)-4-Ethoxy-1,1-difluoro-3-methylbut-3-en-2-one
CID 71501380
4-Ethoxy-1,1-difluoro-3-methylbut-3-en-2-one
CID 78088571
(Z)-4-ethoxy-1,1,1-trifluoro-3-methylbut-3-en-2-one
CID 124638220
(E)-1,1,1-trifluoro-4-methoxy-3-methylbut-3-en-2-one
CID 15470657
(Z)-1,1,1-trifluoro-4-methoxy-3-methylbut-3-en-2-one
CID 45119161
1,1,1-Trifluoro-4-methoxy-3-methylbut-3-en-2-one
CID 71436110
(Z)-3-(bromomethyl)-1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one
CID 102141510
(Z)-2-(bromomethyl)-1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one
CID 102141511
(Z)-2-(bromomethyl)-1-ethoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one
CID 102141512
(Z)-3-(bromomethyl)-4-ethoxy-1,1-difluorobut-3-en-2-one
CID 102141513

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(bromomethyl)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of (Z)-3-(bromomethyl)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one (CID 102141509) is (Z)-3-(bromomethyl)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for (Z)-3-(bromomethyl)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for (Z)-3-(bromomethyl)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one is CCO/C=C(\CBr)C(=O)C(F)(F)F.
What is the InChIKey of (Z)-3-(bromomethyl)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is VLKKRLUOSBDFCO-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H8BrF3O2/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)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one?
(Z)-3-(bromomethyl)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 261.04 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(bromomethyl)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 102141509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).