ethyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate

C6H8ClFO2 — CID 67083114

IUPACethyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC1(F)Cl
InChIInChI=1S/C6H8ClFO2/c1-2-10-5(9)4-3-6(4,7)8/h4H,2-3H2,1H3/t4-,6?/m0/s1
InChIKeyBPHKGPOPPUFFMG-VKZKZBKNSA-N
MW166.58 g/mol
LogP1.47
Rot. Bonds2

About ethyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate

ethyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate (PubChem CID 67083114) has the molecular formula C6H8ClFO2 and a molecular weight of 166.58 g/mol. Its IUPAC name is ethyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate
PubChem CID67083114
Molecular FormulaC6H8ClFO2
Molecular Weight166.58 g/mol
Exact Mass166.02
IUPAC Nameethyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC1(F)Cl
InChIInChI=1S/C6H8ClFO2/c1-2-10-5(9)4-3-6(4,7)8/h4H,2-3H2,1H3/t4-,6?/m0/s1
InChIKeyBPHKGPOPPUFFMG-VKZKZBKNSA-N
XLogP1.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.58
LogP ≤ 51.47
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 ethyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate?
The IUPAC name of ethyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate (CID 67083114) is ethyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate is CCOC(=O)[C@@H]1CC1(F)Cl.
What is the InChIKey of ethyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate?
The InChIKey is BPHKGPOPPUFFMG-VKZKZBKNSA-N. The full InChI is InChI=1S/C6H8ClFO2/c1-2-10-5(9)4-3-6(4,7)8/h4H,2-3H2,1H3/t4-,6?/m0/s1.
What are the key properties of ethyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate?
ethyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate has a molecular weight of 166.58 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate is sourced from PubChem (CID 67083114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).