1-O-(1-chloroethyl) 3-O-ethyl 2-fluoropropanedioate

C7H10ClFO4 — CID 10822456

IUPAC1-O-(1-chloroethyl) 3-O-ethyl 2-fluoropropanedioate
SMILESCCOC(=O)C(F)C(=O)OC(C)Cl
InChIInChI=1S/C7H10ClFO4/c1-3-12-6(10)5(9)7(11)13-4(2)8/h4-5H,3H2,1-2H3
InChIKeyVIZNSKPZXQQHJQ-UHFFFAOYSA-N
MW212.60 g/mol
LogP1.02
Rot. Bonds4

About 1-O-(1-chloroethyl) 3-O-ethyl 2-fluoropropanedioate

1-O-(1-chloroethyl) 3-O-ethyl 2-fluoropropanedioate (PubChem CID 10822456) has the molecular formula C7H10ClFO4 and a molecular weight of 212.60 g/mol. Its IUPAC name is 1-O-(1-chloroethyl) 3-O-ethyl 2-fluoropropanedioate.

Molecular Properties

Compound Name1-O-(1-chloroethyl) 3-O-ethyl 2-fluoropropanedioate
PubChem CID10822456
Molecular FormulaC7H10ClFO4
Molecular Weight212.60 g/mol
Exact Mass212.03
IUPAC Name1-O-(1-chloroethyl) 3-O-ethyl 2-fluoropropanedioate
SMILESCCOC(=O)C(F)C(=O)OC(C)Cl
InChIInChI=1S/C7H10ClFO4/c1-3-12-6(10)5(9)7(11)13-4(2)8/h4-5H,3H2,1-2H3
InChIKeyVIZNSKPZXQQHJQ-UHFFFAOYSA-N
XLogP1.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.60
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(1-chloroethyl) 3-O-ethyl 2-fluoropropanedioate?
The IUPAC name of 1-O-(1-chloroethyl) 3-O-ethyl 2-fluoropropanedioate (CID 10822456) is 1-O-(1-chloroethyl) 3-O-ethyl 2-fluoropropanedioate.
What is the SMILES notation for 1-O-(1-chloroethyl) 3-O-ethyl 2-fluoropropanedioate?
The canonical SMILES for 1-O-(1-chloroethyl) 3-O-ethyl 2-fluoropropanedioate is CCOC(=O)C(F)C(=O)OC(C)Cl.
What is the InChIKey of 1-O-(1-chloroethyl) 3-O-ethyl 2-fluoropropanedioate?
The InChIKey is VIZNSKPZXQQHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClFO4/c1-3-12-6(10)5(9)7(11)13-4(2)8/h4-5H,3H2,1-2H3.
What are the key properties of 1-O-(1-chloroethyl) 3-O-ethyl 2-fluoropropanedioate?
1-O-(1-chloroethyl) 3-O-ethyl 2-fluoropropanedioate has a molecular weight of 212.60 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-chloroethyl) 3-O-ethyl 2-fluoropropanedioate is sourced from PubChem (CID 10822456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).