ethyl (E)-6-chloro-2-fluorohex-2-enoate

C8H12ClFO2 — CID 86744695

IUPACethyl (E)-6-chloro-2-fluorohex-2-enoate
SMILESCCOC(=O)/C(F)=C\CCCCl
InChIInChI=1S/C8H12ClFO2/c1-2-12-8(11)7(10)5-3-4-6-9/h5H,2-4,6H2,1H3/b7-5+
InChIKeyGRXLPUPNAMQPLT-FNORWQNLSA-N
MW194.63 g/mol
LogP2.42
Rot. Bonds5

About ethyl (E)-6-chloro-2-fluorohex-2-enoate

ethyl (E)-6-chloro-2-fluorohex-2-enoate (PubChem CID 86744695) has the molecular formula C8H12ClFO2 and a molecular weight of 194.63 g/mol. Its IUPAC name is ethyl (E)-6-chloro-2-fluorohex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-6-chloro-2-fluorohex-2-enoate
PubChem CID86744695
Molecular FormulaC8H12ClFO2
Molecular Weight194.63 g/mol
Exact Mass194.05
IUPAC Nameethyl (E)-6-chloro-2-fluorohex-2-enoate
SMILESCCOC(=O)/C(F)=C\CCCCl
InChIInChI=1S/C8H12ClFO2/c1-2-12-8(11)7(10)5-3-4-6-9/h5H,2-4,6H2,1H3/b7-5+
InChIKeyGRXLPUPNAMQPLT-FNORWQNLSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.63
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-fluorohex-2-enoate
CID 10920811
Jwcziyixbasbfh-votsokgwsa-
CID 12705931
6-Chloro-trans-2-hexenoic acid ethyl ester
CID 13591811
ethyl (Z)-7-chloro-3-fluorohept-2-enoate
CID 138979950
ethyl (2E,4E)-8-chloro-2,4-octadienoate
CID 24973532
ethyl (E)-4-chlorohex-2-enoate
CID 20288683
methyl (E)-6-chlorohex-2-enoate
CID 12741274
Ethyl 6-chloro-2-fluorohex-2-enoate
CID 53854103
ethyl (E)-6-chloro-3-fluorohex-2-enoate
CID 139673731
ethyl (E)-4-chlorohept-2-enoate
CID 20288692
6-Chloro-2-hexenoic acid methyl ester
CID 85444077
Ethyl 7-chlorohept-2-enoate
CID 11469562

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6-chloro-2-fluorohex-2-enoate?
The IUPAC name of ethyl (E)-6-chloro-2-fluorohex-2-enoate (CID 86744695) is ethyl (E)-6-chloro-2-fluorohex-2-enoate.
What is the SMILES notation for ethyl (E)-6-chloro-2-fluorohex-2-enoate?
The canonical SMILES for ethyl (E)-6-chloro-2-fluorohex-2-enoate is CCOC(=O)/C(F)=C\CCCCl.
What is the InChIKey of ethyl (E)-6-chloro-2-fluorohex-2-enoate?
The InChIKey is GRXLPUPNAMQPLT-FNORWQNLSA-N. The full InChI is InChI=1S/C8H12ClFO2/c1-2-12-8(11)7(10)5-3-4-6-9/h5H,2-4,6H2,1H3/b7-5+.
What are the key properties of ethyl (E)-6-chloro-2-fluorohex-2-enoate?
ethyl (E)-6-chloro-2-fluorohex-2-enoate has a molecular weight of 194.63 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6-chloro-2-fluorohex-2-enoate is sourced from PubChem (CID 86744695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).