tert-butyl 2-chloro-2-fluorocyclopropane-1-carboxylate

C8H12ClFO2 — CID 23158973

IUPACtert-butyl 2-chloro-2-fluorocyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CC1(F)Cl
InChIInChI=1S/C8H12ClFO2/c1-7(2,3)12-6(11)5-4-8(5,9)10/h5H,4H2,1-3H3
InChIKeyLYFACFKQQRAVJM-UHFFFAOYSA-N
MW194.63 g/mol
LogP2.25
Rot. Bonds1

About tert-butyl 2-chloro-2-fluorocyclopropane-1-carboxylate

tert-butyl 2-chloro-2-fluorocyclopropane-1-carboxylate (PubChem CID 23158973) has the molecular formula C8H12ClFO2 and a molecular weight of 194.63 g/mol. Its IUPAC name is tert-butyl 2-chloro-2-fluorocyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-2-fluorocyclopropane-1-carboxylate
PubChem CID23158973
Molecular FormulaC8H12ClFO2
Molecular Weight194.63 g/mol
Exact Mass194.05
IUPAC Nametert-butyl 2-chloro-2-fluorocyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CC1(F)Cl
InChIInChI=1S/C8H12ClFO2/c1-7(2,3)12-6(11)5-4-8(5,9)10/h5H,4H2,1-3H3
InChIKeyLYFACFKQQRAVJM-UHFFFAOYSA-N
XLogP2.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-2-fluorocyclopropane-1-carboxylate?
The IUPAC name of tert-butyl 2-chloro-2-fluorocyclopropane-1-carboxylate (CID 23158973) is tert-butyl 2-chloro-2-fluorocyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-2-fluorocyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-2-fluorocyclopropane-1-carboxylate is CC(C)(C)OC(=O)C1CC1(F)Cl.
What is the InChIKey of tert-butyl 2-chloro-2-fluorocyclopropane-1-carboxylate?
The InChIKey is LYFACFKQQRAVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClFO2/c1-7(2,3)12-6(11)5-4-8(5,9)10/h5H,4H2,1-3H3.
What are the key properties of tert-butyl 2-chloro-2-fluorocyclopropane-1-carboxylate?
tert-butyl 2-chloro-2-fluorocyclopropane-1-carboxylate has a molecular weight of 194.63 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-2-fluorocyclopropane-1-carboxylate is sourced from PubChem (CID 23158973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).