propan-2-yl 2-chloro-2-fluorocyclopropane-1-carboxylate

C7H10ClFO2 — CID 77223316

IUPACpropan-2-yl 2-chloro-2-fluorocyclopropane-1-carboxylate
SMILESCC(C)OC(=O)C1CC1(F)Cl
InChIInChI=1S/C7H10ClFO2/c1-4(2)11-6(10)5-3-7(5,8)9/h4-5H,3H2,1-2H3
InChIKeyXEAKHXWURQQHBZ-UHFFFAOYSA-N
MW180.61 g/mol
LogP1.86
Rot. Bonds2

About propan-2-yl 2-chloro-2-fluorocyclopropane-1-carboxylate

propan-2-yl 2-chloro-2-fluorocyclopropane-1-carboxylate (PubChem CID 77223316) has the molecular formula C7H10ClFO2 and a molecular weight of 180.61 g/mol. Its IUPAC name is propan-2-yl 2-chloro-2-fluorocyclopropane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-2-fluorocyclopropane-1-carboxylate
PubChem CID77223316
Molecular FormulaC7H10ClFO2
Molecular Weight180.61 g/mol
Exact Mass180.04
IUPAC Namepropan-2-yl 2-chloro-2-fluorocyclopropane-1-carboxylate
SMILESCC(C)OC(=O)C1CC1(F)Cl
InChIInChI=1S/C7H10ClFO2/c1-4(2)11-6(10)5-3-7(5,8)9/h4-5H,3H2,1-2H3
InChIKeyXEAKHXWURQQHBZ-UHFFFAOYSA-N
XLogP1.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.61
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-2-fluorocyclopropane-1-carboxylate?
The IUPAC name of propan-2-yl 2-chloro-2-fluorocyclopropane-1-carboxylate (CID 77223316) is propan-2-yl 2-chloro-2-fluorocyclopropane-1-carboxylate.
What is the SMILES notation for propan-2-yl 2-chloro-2-fluorocyclopropane-1-carboxylate?
The canonical SMILES for propan-2-yl 2-chloro-2-fluorocyclopropane-1-carboxylate is CC(C)OC(=O)C1CC1(F)Cl.
What is the InChIKey of propan-2-yl 2-chloro-2-fluorocyclopropane-1-carboxylate?
The InChIKey is XEAKHXWURQQHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClFO2/c1-4(2)11-6(10)5-3-7(5,8)9/h4-5H,3H2,1-2H3.
What are the key properties of propan-2-yl 2-chloro-2-fluorocyclopropane-1-carboxylate?
propan-2-yl 2-chloro-2-fluorocyclopropane-1-carboxylate has a molecular weight of 180.61 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-2-fluorocyclopropane-1-carboxylate is sourced from PubChem (CID 77223316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).