propan-2-yl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate

C7H10ClFO2 — CID 67083123

IUPACpropan-2-yl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate
SMILESCC(C)OC(=O)[C@@H]1CC1(F)Cl
InChIInChI=1S/C7H10ClFO2/c1-4(2)11-6(10)5-3-7(5,8)9/h4-5H,3H2,1-2H3/t5-,7?/m0/s1
InChIKeyXEAKHXWURQQHBZ-DSEUIKHZSA-N
MW180.61 g/mol
LogP1.86
Rot. Bonds2

About propan-2-yl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate

propan-2-yl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate (PubChem CID 67083123) has the molecular formula C7H10ClFO2 and a molecular weight of 180.61 g/mol. Its IUPAC name is propan-2-yl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate
PubChem CID67083123
Molecular FormulaC7H10ClFO2
Molecular Weight180.61 g/mol
Exact Mass180.04
IUPAC Namepropan-2-yl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate
SMILESCC(C)OC(=O)[C@@H]1CC1(F)Cl
InChIInChI=1S/C7H10ClFO2/c1-4(2)11-6(10)5-3-7(5,8)9/h4-5H,3H2,1-2H3/t5-,7?/m0/s1
InChIKeyXEAKHXWURQQHBZ-DSEUIKHZSA-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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Related Compounds

trans-ethyl (1S,2R)-2-chloro-2-fluorocyclopropane-1-carboxylate
CID 11105733
cis-ethyl (1S,2S)-2-chloro-2-fluorocyclopropane-1-carboxylate
CID 9815315
Ethyl 2,2-dichlorocyclopropane-1-carboxylate
CID 15652392
Ethyl 2-chloro-2-fluorocyclopropanecarboxylate
CID 9793930
Ethyl 2-fluoro-2-chloro-1-methyl-cyclopropane-carboxylate
CID 14699637
Ethyl 1-chloro-2-fluorocyclopropanecarboxylate
CID 15346054
Tert-butyl 2-chloro-2-fluoro-cyclopropane-1-carboxylate
CID 23158973
Propan-2-yl 4-chloro-4,4-difluorobutanoate
CID 53814468
Cyclopropylmethyl 4-chloro-4,4-difluorobutanoate
CID 53858231
ethyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate
CID 67083114
tert-butyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate
CID 67083128
propyl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate
CID 67083265

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate?
The IUPAC name of propan-2-yl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate (CID 67083123) is propan-2-yl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate.
What is the SMILES notation for propan-2-yl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate?
The canonical SMILES for propan-2-yl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate is CC(C)OC(=O)[C@@H]1CC1(F)Cl.
What is the InChIKey of propan-2-yl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate?
The InChIKey is XEAKHXWURQQHBZ-DSEUIKHZSA-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/t5-,7?/m0/s1.
What are the key properties of propan-2-yl (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate?
propan-2-yl (1S)-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 (1S)-2-chloro-2-fluorocyclopropane-1-carboxylate is sourced from PubChem (CID 67083123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).