(2S,5R)-2-chloro-5-ethyl-3-fluoro-3-methyloxolane

C7H12ClFO — CID 122450164

IUPAC(2S,5R)-2-chloro-5-ethyl-3-fluoro-3-methyloxolane
SMILESCC[C@@H]1CC(C)(F)[C@H](Cl)O1
InChIInChI=1S/C7H12ClFO/c1-3-5-4-7(2,9)6(8)10-5/h5-6H,3-4H2,1-2H3/t5-,6-,7?/m1/s1
InChIKeyRPGMJGGJDSVIAL-CQMSUOBXSA-N
MW166.62 g/mol
LogP2.48
Rot. Bonds1

About (2S,5R)-2-chloro-5-ethyl-3-fluoro-3-methyloxolane

(2S,5R)-2-chloro-5-ethyl-3-fluoro-3-methyloxolane (PubChem CID 122450164) has the molecular formula C7H12ClFO and a molecular weight of 166.62 g/mol. Its IUPAC name is (2S,5R)-2-chloro-5-ethyl-3-fluoro-3-methyloxolane.

Molecular Properties

Compound Name(2S,5R)-2-chloro-5-ethyl-3-fluoro-3-methyloxolane
PubChem CID122450164
Molecular FormulaC7H12ClFO
Molecular Weight166.62 g/mol
Exact Mass166.06
IUPAC Name(2S,5R)-2-chloro-5-ethyl-3-fluoro-3-methyloxolane
SMILESCC[C@@H]1CC(C)(F)[C@H](Cl)O1
InChIInChI=1S/C7H12ClFO/c1-3-5-4-7(2,9)6(8)10-5/h5-6H,3-4H2,1-2H3/t5-,6-,7?/m1/s1
InChIKeyRPGMJGGJDSVIAL-CQMSUOBXSA-N
XLogP2.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.62
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (2S,5R)-2-chloro-5-ethyl-3-fluoro-3-methyloxolane?
The IUPAC name of (2S,5R)-2-chloro-5-ethyl-3-fluoro-3-methyloxolane (CID 122450164) is (2S,5R)-2-chloro-5-ethyl-3-fluoro-3-methyloxolane.
What is the SMILES notation for (2S,5R)-2-chloro-5-ethyl-3-fluoro-3-methyloxolane?
The canonical SMILES for (2S,5R)-2-chloro-5-ethyl-3-fluoro-3-methyloxolane is CC[C@@H]1CC(C)(F)[C@H](Cl)O1.
What is the InChIKey of (2S,5R)-2-chloro-5-ethyl-3-fluoro-3-methyloxolane?
The InChIKey is RPGMJGGJDSVIAL-CQMSUOBXSA-N. The full InChI is InChI=1S/C7H12ClFO/c1-3-5-4-7(2,9)6(8)10-5/h5-6H,3-4H2,1-2H3/t5-,6-,7?/m1/s1.
What are the key properties of (2S,5R)-2-chloro-5-ethyl-3-fluoro-3-methyloxolane?
(2S,5R)-2-chloro-5-ethyl-3-fluoro-3-methyloxolane has a molecular weight of 166.62 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-chloro-5-ethyl-3-fluoro-3-methyloxolane is sourced from PubChem (CID 122450164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).