ethyl (2E)-4-bromo-2-(2-fluorocyclohexyl)oxyimino-3-oxobutanoate

C12H17BrFNO4 — CID 21249015

IUPACethyl (2E)-4-bromo-2-(2-fluorocyclohexyl)oxyimino-3-oxobutanoate
SMILESCCOC(=O)/C(=N/OC1CCCCC1F)C(=O)CBr
InChIInChI=1S/C12H17BrFNO4/c1-2-18-12(17)11(9(16)7-13)15-19-10-6-4-3-5-8(10)14/h8,10H,2-7H2,1H3/b15-11+
InChIKeyHUFSGOUXVCPCEP-RVDMUPIBSA-N
MW338.17 g/mol
LogP2.17
Rot. Bonds6

About ethyl (2E)-4-bromo-2-(2-fluorocyclohexyl)oxyimino-3-oxobutanoate

ethyl (2E)-4-bromo-2-(2-fluorocyclohexyl)oxyimino-3-oxobutanoate (PubChem CID 21249015) has the molecular formula C12H17BrFNO4 and a molecular weight of 338.17 g/mol. Its IUPAC name is ethyl (2E)-4-bromo-2-(2-fluorocyclohexyl)oxyimino-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2E)-4-bromo-2-(2-fluorocyclohexyl)oxyimino-3-oxobutanoate
PubChem CID21249015
Molecular FormulaC12H17BrFNO4
Molecular Weight338.17 g/mol
Exact Mass337.03
IUPAC Nameethyl (2E)-4-bromo-2-(2-fluorocyclohexyl)oxyimino-3-oxobutanoate
SMILESCCOC(=O)/C(=N/OC1CCCCC1F)C(=O)CBr
InChIInChI=1S/C12H17BrFNO4/c1-2-18-12(17)11(9(16)7-13)15-19-10-6-4-3-5-8(10)14/h8,10H,2-7H2,1H3/b15-11+
InChIKeyHUFSGOUXVCPCEP-RVDMUPIBSA-N
XLogP2.17
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-4-bromo-2-(2-methylcyclohexyl)oxyimino-3-oxobutanoate
CID 21248970
ethyl (2E)-2-[(1R,2R)-2-methoxycyclohexyl]oxyimino-3-oxobutanoate
CID 86742862
2-(2-fluorocyclohexyl)oxyimino-3-oxobutanoic acid
CID 173395959
ethyl (2Z)-2-(1-bicyclo[2.2.2]octanyloxyimino)-4-bromo-3-oxobutanoate
CID 14865007
ethyl (2Z)-2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyimino-3-oxobutanoate
CID 154041574
ethyl 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyimino-3-oxobutanoate
CID 57251296
[(1S,2S)-2-fluorocyclohexyl] acetate
CID 45090703
ethyl 2-(4-chlorocyclohexyl)oxyimino-3-oxobutanoate
CID 54202379
ethyl 3-oxo-2-(thiolan-3-yloxyimino)butanoate
CID 54355551
(2R)-1-ethoxy-2-fluorocyclododecane
CID 177416106
1-chloropropyl (2-fluorocyclohexyl) carbonate
CID 89413864
diethyl 2-methyliminopropanedioate
CID 86205419

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-4-bromo-2-(2-fluorocyclohexyl)oxyimino-3-oxobutanoate?
The IUPAC name of ethyl (2E)-4-bromo-2-(2-fluorocyclohexyl)oxyimino-3-oxobutanoate (CID 21249015) is ethyl (2E)-4-bromo-2-(2-fluorocyclohexyl)oxyimino-3-oxobutanoate.
What is the SMILES notation for ethyl (2E)-4-bromo-2-(2-fluorocyclohexyl)oxyimino-3-oxobutanoate?
The canonical SMILES for ethyl (2E)-4-bromo-2-(2-fluorocyclohexyl)oxyimino-3-oxobutanoate is CCOC(=O)/C(=N/OC1CCCCC1F)C(=O)CBr.
What is the InChIKey of ethyl (2E)-4-bromo-2-(2-fluorocyclohexyl)oxyimino-3-oxobutanoate?
The InChIKey is HUFSGOUXVCPCEP-RVDMUPIBSA-N. The full InChI is InChI=1S/C12H17BrFNO4/c1-2-18-12(17)11(9(16)7-13)15-19-10-6-4-3-5-8(10)14/h8,10H,2-7H2,1H3/b15-11+.
What are the key properties of ethyl (2E)-4-bromo-2-(2-fluorocyclohexyl)oxyimino-3-oxobutanoate?
ethyl (2E)-4-bromo-2-(2-fluorocyclohexyl)oxyimino-3-oxobutanoate has a molecular weight of 338.17 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-4-bromo-2-(2-fluorocyclohexyl)oxyimino-3-oxobutanoate is sourced from PubChem (CID 21249015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).