ethyl 3-(chloromethyl)-4-fluorobut-2-enoate

C7H10ClFO2 — CID 54380076

IUPACethyl 3-(chloromethyl)-4-fluorobut-2-enoate
SMILESCCOC(=O)C=C(CF)CCl
InChIInChI=1S/C7H10ClFO2/c1-2-11-7(10)3-6(4-8)5-9/h3H,2,4-5H2,1H3
InChIKeyUZHBGESOYGQGNZ-UHFFFAOYSA-N
MW180.61 g/mol
LogP1.68
Rot. Bonds4

About ethyl 3-(chloromethyl)-4-fluorobut-2-enoate

ethyl 3-(chloromethyl)-4-fluorobut-2-enoate (PubChem CID 54380076) has the molecular formula C7H10ClFO2 and a molecular weight of 180.61 g/mol. Its IUPAC name is ethyl 3-(chloromethyl)-4-fluorobut-2-enoate.

Molecular Properties

Compound Nameethyl 3-(chloromethyl)-4-fluorobut-2-enoate
PubChem CID54380076
Molecular FormulaC7H10ClFO2
Molecular Weight180.61 g/mol
Exact Mass180.04
IUPAC Nameethyl 3-(chloromethyl)-4-fluorobut-2-enoate
SMILESCCOC(=O)C=C(CF)CCl
InChIInChI=1S/C7H10ClFO2/c1-2-11-7(10)3-6(4-8)5-9/h3H,2,4-5H2,1H3
InChIKeyUZHBGESOYGQGNZ-UHFFFAOYSA-N
XLogP1.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.61
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-bromo-3-fluoroprop-2-enoate
CID 15497380
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl 3,4-diamino-4-oxobut-2-enoate
CID 73191610
ethyl (Z)-5-chloro-4,4-bis(chloromethyl)-3-(trifluoromethyl)pent-2-enoate
CID 89438203
ethyl (Z)-3-chloro-4-hydroxybut-2-enoate
CID 10702187
ethyl 3-amino-4,4-difluoropent-2-enoate
CID 129278751
ethyl 3-amino-4,4,4-trichlorobut-2-enoate
CID 73183108
ethyl (Z)-4,4,4-trifluoro-3-iodobut-2-enoate
CID 10870101
ethyl 3-pentyloct-2-enoate
CID 13147032
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl 3-(trifluoromethyl)pent-2-enoate
CID 76705621
copper;ethyl (Z)-4,4,4-trichloro-3-hydroxybut-2-enoate
CID 58773958

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(chloromethyl)-4-fluorobut-2-enoate?
The IUPAC name of ethyl 3-(chloromethyl)-4-fluorobut-2-enoate (CID 54380076) is ethyl 3-(chloromethyl)-4-fluorobut-2-enoate.
What is the SMILES notation for ethyl 3-(chloromethyl)-4-fluorobut-2-enoate?
The canonical SMILES for ethyl 3-(chloromethyl)-4-fluorobut-2-enoate is CCOC(=O)C=C(CF)CCl.
What is the InChIKey of ethyl 3-(chloromethyl)-4-fluorobut-2-enoate?
The InChIKey is UZHBGESOYGQGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClFO2/c1-2-11-7(10)3-6(4-8)5-9/h3H,2,4-5H2,1H3.
What are the key properties of ethyl 3-(chloromethyl)-4-fluorobut-2-enoate?
ethyl 3-(chloromethyl)-4-fluorobut-2-enoate has a molecular weight of 180.61 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(chloromethyl)-4-fluorobut-2-enoate is sourced from PubChem (CID 54380076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).