ethyl (Z)-7-chloro-3-fluorohept-2-enoate

C9H14ClFO2 — CID 138979950

IUPACethyl (Z)-7-chloro-3-fluorohept-2-enoate
SMILESCCOC(=O)/C=C(\F)CCCCCl
InChIInChI=1S/C9H14ClFO2/c1-2-13-9(12)7-8(11)5-3-4-6-10/h7H,2-6H2,1H3/b8-7-
InChIKeyAZAFPRVWRIKNOA-FPLPWBNLSA-N
MW208.66 g/mol
LogP2.81
Rot. Bonds6

About ethyl (Z)-7-chloro-3-fluorohept-2-enoate

ethyl (Z)-7-chloro-3-fluorohept-2-enoate (PubChem CID 138979950) has the molecular formula C9H14ClFO2 and a molecular weight of 208.66 g/mol. Its IUPAC name is ethyl (Z)-7-chloro-3-fluorohept-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-7-chloro-3-fluorohept-2-enoate
PubChem CID138979950
Molecular FormulaC9H14ClFO2
Molecular Weight208.66 g/mol
Exact Mass208.07
IUPAC Nameethyl (Z)-7-chloro-3-fluorohept-2-enoate
SMILESCCOC(=O)/C=C(\F)CCCCCl
InChIInChI=1S/C9H14ClFO2/c1-2-13-9(12)7-8(11)5-3-4-6-10/h7H,2-6H2,1H3/b8-7-
InChIKeyAZAFPRVWRIKNOA-FPLPWBNLSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.66
LogP ≤ 52.81
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

6-Chloro-trans-2-hexenoic acid ethyl ester
CID 13591811
ethyl (2E,4E)-8-chloro-2,4-octadienoate
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methyl (Z)-3-chlorohept-2-enoate
CID 11105899
ethyl (E)-4-chlorohex-2-enoate
CID 20288683
Ethyl 6-chloro-2-fluorohex-2-enoate
CID 53854103
ethyl (E)-6-chloro-2-fluoro-2-hexenoate
CID 86744695
ethyl (E)-6-chloro-3-fluorohex-2-enoate
CID 139673731
ethyl (E)-4-chlorohept-2-enoate
CID 20288692
Ethyl 7-chlorohept-2-enoate
CID 11469562
methyl (E)-7-chloro-3-methylhept-2-enoate
CID 46934761
ethyl (E,4S,5R)-4,5-dichlorohex-2-enoate
CID 102190576
ethyl (E)-8-chloro-3,4,4,5,5,6,6,7,7,8,8-undecafluorooct-2-enoate
CID 10916443

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-7-chloro-3-fluorohept-2-enoate?
The IUPAC name of ethyl (Z)-7-chloro-3-fluorohept-2-enoate (CID 138979950) is ethyl (Z)-7-chloro-3-fluorohept-2-enoate.
What is the SMILES notation for ethyl (Z)-7-chloro-3-fluorohept-2-enoate?
The canonical SMILES for ethyl (Z)-7-chloro-3-fluorohept-2-enoate is CCOC(=O)/C=C(\F)CCCCCl.
What is the InChIKey of ethyl (Z)-7-chloro-3-fluorohept-2-enoate?
The InChIKey is AZAFPRVWRIKNOA-FPLPWBNLSA-N. The full InChI is InChI=1S/C9H14ClFO2/c1-2-13-9(12)7-8(11)5-3-4-6-10/h7H,2-6H2,1H3/b8-7-.
What are the key properties of ethyl (Z)-7-chloro-3-fluorohept-2-enoate?
ethyl (Z)-7-chloro-3-fluorohept-2-enoate has a molecular weight of 208.66 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-7-chloro-3-fluorohept-2-enoate is sourced from PubChem (CID 138979950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).