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

C8H12ClFO2 — CID 67083314

IUPACbutyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate
SMILESCCCCOC(=O)[C@@H]1CC1(F)Cl
InChIInChI=1S/C8H12ClFO2/c1-2-3-4-12-7(11)6-5-8(6,9)10/h6H,2-5H2,1H3/t6-,8?/m0/s1
InChIKeyWREXGXVRVYYYGV-UUEFVBAFSA-N
MW194.63 g/mol
LogP2.25
Rot. Bonds4

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

butyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate (PubChem CID 67083314) has the molecular formula C8H12ClFO2 and a molecular weight of 194.63 g/mol. Its IUPAC name is butyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate.

Molecular Properties

Compound Namebutyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate
PubChem CID67083314
Molecular FormulaC8H12ClFO2
Molecular Weight194.63 g/mol
Exact Mass194.05
IUPAC Namebutyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate
SMILESCCCCOC(=O)[C@@H]1CC1(F)Cl
InChIInChI=1S/C8H12ClFO2/c1-2-3-4-12-7(11)6-5-8(6,9)10/h6H,2-5H2,1H3/t6-,8?/m0/s1
InChIKeyWREXGXVRVYYYGV-UUEFVBAFSA-N
XLogP2.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.63
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate?
The IUPAC name of butyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate (CID 67083314) is butyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate.
What is the SMILES notation for butyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate?
The canonical SMILES for butyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate is CCCCOC(=O)[C@@H]1CC1(F)Cl.
What is the InChIKey of butyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate?
The InChIKey is WREXGXVRVYYYGV-UUEFVBAFSA-N. The full InChI is InChI=1S/C8H12ClFO2/c1-2-3-4-12-7(11)6-5-8(6,9)10/h6H,2-5H2,1H3/t6-,8?/m0/s1.
What are the key properties of butyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate?
butyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate has a molecular weight of 194.63 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate is sourced from PubChem (CID 67083314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).