ethyl (Z)-4-chloro-4,4-difluoro-3-methoxybut-2-enoate

C7H9ClF2O3 — CID 10242364

IUPACethyl (Z)-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/b5-4-
InChIKeyPBFJEYIMTOXIPL-PLNGDYQASA-N
MW214.59 g/mol
LogP1.91
Rot. Bonds4

About ethyl (Z)-4-chloro-4,4-difluoro-3-methoxybut-2-enoate

ethyl (Z)-4-chloro-4,4-difluoro-3-methoxybut-2-enoate (PubChem CID 10242364) has the molecular formula C7H9ClF2O3 and a molecular weight of 214.59 g/mol. Its IUPAC name is ethyl (Z)-4-chloro-4,4-difluoro-3-methoxybut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-chloro-4,4-difluoro-3-methoxybut-2-enoate
PubChem CID10242364
Molecular FormulaC7H9ClF2O3
Molecular Weight214.59 g/mol
Exact Mass214.02
IUPAC Nameethyl (Z)-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/b5-4-
InChIKeyPBFJEYIMTOXIPL-PLNGDYQASA-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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-chloro-4,4-difluoro-3-methoxybut-2-enoate?
The IUPAC name of ethyl (Z)-4-chloro-4,4-difluoro-3-methoxybut-2-enoate (CID 10242364) is ethyl (Z)-4-chloro-4,4-difluoro-3-methoxybut-2-enoate.
What is the SMILES notation for ethyl (Z)-4-chloro-4,4-difluoro-3-methoxybut-2-enoate?
The canonical SMILES for ethyl (Z)-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 (Z)-4-chloro-4,4-difluoro-3-methoxybut-2-enoate?
The InChIKey is PBFJEYIMTOXIPL-PLNGDYQASA-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/b5-4-.
What are the key properties of ethyl (Z)-4-chloro-4,4-difluoro-3-methoxybut-2-enoate?
ethyl (Z)-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 (Z)-4-chloro-4,4-difluoro-3-methoxybut-2-enoate is sourced from PubChem (CID 10242364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).