ethyl 4-chloro-4,4-difluoro-3-methoxybut-2-enoate

C7H9ClF2O3 — CID 54180143

IUPACethyl 4-chloro-4,4-difluoro-3-methoxybut-2-enoate
SMILESCCOC(=O)C=C(OC)C(F)(F)Cl
InChIInChI=1S/C7H9ClF2O3/c1-3-13-6(11)4-5(12-2)7(8,9)10/h4H,3H2,1-2H3
InChIKeyPBFJEYIMTOXIPL-UHFFFAOYSA-N
MW214.59 g/mol
LogP1.91
Rot. Bonds4

About ethyl 4-chloro-4,4-difluoro-3-methoxybut-2-enoate

ethyl 4-chloro-4,4-difluoro-3-methoxybut-2-enoate (PubChem CID 54180143) has the molecular formula C7H9ClF2O3 and a molecular weight of 214.59 g/mol. Its IUPAC name is ethyl 4-chloro-4,4-difluoro-3-methoxybut-2-enoate.

Molecular Properties

Compound Nameethyl 4-chloro-4,4-difluoro-3-methoxybut-2-enoate
PubChem CID54180143
Molecular FormulaC7H9ClF2O3
Molecular Weight214.59 g/mol
Exact Mass214.02
IUPAC Nameethyl 4-chloro-4,4-difluoro-3-methoxybut-2-enoate
SMILESCCOC(=O)C=C(OC)C(F)(F)Cl
InChIInChI=1S/C7H9ClF2O3/c1-3-13-6(11)4-5(12-2)7(8,9)10/h4H,3H2,1-2H3
InChIKeyPBFJEYIMTOXIPL-UHFFFAOYSA-N
XLogP1.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.59
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Ethyl 3-Methoxy-4,4,4-trifluoro-2-butenoate
CID 5706458
3-Methoxy-4,4,4-trifluoro-2-butenoic acid ethyl ester
CID 2758867
ethyl (Z)-4-chloro-4,4-difluoro-3-prop-2-ynoxybut-2-enoate
CID 101251032
ethyl (Z)-3-ethoxy-4,4,4-trifluorobut-2-enoate
CID 10822404
ethyl (E)-4-chloro-3-ethoxy-2,4,4-trifluorobut-2-enoate
CID 10955865
Ethyl 3-trifluoromethoxybut-2-enoate
CID 74024256
Ethyl 3-pentafluoroethoxybut-2-enoate
CID 74024257
Ethyl 3-heptafluoropropoxybut-2-enoate
CID 74024258
Ethyl 3-methoxy-4-chlorocrotonate
CID 14372562
ethyl (E)-3-(trifluoromethoxy)but-2-enoate
CID 15311780
ethyl (E)-3-(1,1,2,2,3,3,3-heptafluoropropoxy)but-2-enoate
CID 101943990
ethyl (E)-3-(1,1,2,2,2-pentafluoroethoxy)but-2-enoate
CID 177605062

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-4,4-difluoro-3-methoxybut-2-enoate?
The IUPAC name of ethyl 4-chloro-4,4-difluoro-3-methoxybut-2-enoate (CID 54180143) is ethyl 4-chloro-4,4-difluoro-3-methoxybut-2-enoate.
What is the SMILES notation for ethyl 4-chloro-4,4-difluoro-3-methoxybut-2-enoate?
The canonical SMILES for ethyl 4-chloro-4,4-difluoro-3-methoxybut-2-enoate is CCOC(=O)C=C(OC)C(F)(F)Cl.
What is the InChIKey of ethyl 4-chloro-4,4-difluoro-3-methoxybut-2-enoate?
The InChIKey is PBFJEYIMTOXIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClF2O3/c1-3-13-6(11)4-5(12-2)7(8,9)10/h4H,3H2,1-2H3.
What are the key properties of ethyl 4-chloro-4,4-difluoro-3-methoxybut-2-enoate?
ethyl 4-chloro-4,4-difluoro-3-methoxybut-2-enoate has a molecular weight of 214.59 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-4,4-difluoro-3-methoxybut-2-enoate is sourced from PubChem (CID 54180143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).