(2S,4S,5R)-2-chloro-5-ethyl-3-fluoro-3-(fluoromethyl)-4-methyloxolane

C8H13ClF2O — CID 122450196

IUPAC(2S,4S,5R)-2-chloro-5-ethyl-3-fluoro-3-(fluoromethyl)-4-methyloxolane
SMILESCC[C@H]1O[C@@H](Cl)C(F)(CF)[C@H]1C
InChIInChI=1S/C8H13ClF2O/c1-3-6-5(2)8(11,4-10)7(9)12-6/h5-7H,3-4H2,1-2H3/t5-,6+,7+,8?/m0/s1
InChIKeyFZEDDJTZLWFFQD-FWYCZPIQSA-N
MW198.64 g/mol
LogP2.67
Rot. Bonds2

About (2S,4S,5R)-2-chloro-5-ethyl-3-fluoro-3-(fluoromethyl)-4-methyloxolane

(2S,4S,5R)-2-chloro-5-ethyl-3-fluoro-3-(fluoromethyl)-4-methyloxolane (PubChem CID 122450196) has the molecular formula C8H13ClF2O and a molecular weight of 198.64 g/mol. Its IUPAC name is (2S,4S,5R)-2-chloro-5-ethyl-3-fluoro-3-(fluoromethyl)-4-methyloxolane.

Molecular Properties

Compound Name(2S,4S,5R)-2-chloro-5-ethyl-3-fluoro-3-(fluoromethyl)-4-methyloxolane
PubChem CID122450196
Molecular FormulaC8H13ClF2O
Molecular Weight198.64 g/mol
Exact Mass198.06
IUPAC Name(2S,4S,5R)-2-chloro-5-ethyl-3-fluoro-3-(fluoromethyl)-4-methyloxolane
SMILESCC[C@H]1O[C@@H](Cl)C(F)(CF)[C@H]1C
InChIInChI=1S/C8H13ClF2O/c1-3-6-5(2)8(11,4-10)7(9)12-6/h5-7H,3-4H2,1-2H3/t5-,6+,7+,8?/m0/s1
InChIKeyFZEDDJTZLWFFQD-FWYCZPIQSA-N
XLogP2.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.64
LogP ≤ 52.67
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,4S,5R)-2-chloro-5-ethyl-3-fluoro-3-(fluoromethyl)-4-methyloxolane?
The IUPAC name of (2S,4S,5R)-2-chloro-5-ethyl-3-fluoro-3-(fluoromethyl)-4-methyloxolane (CID 122450196) is (2S,4S,5R)-2-chloro-5-ethyl-3-fluoro-3-(fluoromethyl)-4-methyloxolane.
What is the SMILES notation for (2S,4S,5R)-2-chloro-5-ethyl-3-fluoro-3-(fluoromethyl)-4-methyloxolane?
The canonical SMILES for (2S,4S,5R)-2-chloro-5-ethyl-3-fluoro-3-(fluoromethyl)-4-methyloxolane is CC[C@H]1O[C@@H](Cl)C(F)(CF)[C@H]1C.
What is the InChIKey of (2S,4S,5R)-2-chloro-5-ethyl-3-fluoro-3-(fluoromethyl)-4-methyloxolane?
The InChIKey is FZEDDJTZLWFFQD-FWYCZPIQSA-N. The full InChI is InChI=1S/C8H13ClF2O/c1-3-6-5(2)8(11,4-10)7(9)12-6/h5-7H,3-4H2,1-2H3/t5-,6+,7+,8?/m0/s1.
What are the key properties of (2S,4S,5R)-2-chloro-5-ethyl-3-fluoro-3-(fluoromethyl)-4-methyloxolane?
(2S,4S,5R)-2-chloro-5-ethyl-3-fluoro-3-(fluoromethyl)-4-methyloxolane has a molecular weight of 198.64 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-2-chloro-5-ethyl-3-fluoro-3-(fluoromethyl)-4-methyloxolane is sourced from PubChem (CID 122450196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).