(3S)-3-ethyl-2,2-bis(trifluoromethyl)oxirane

C6H6F6O — CID 89360611

IUPAC(3S)-3-ethyl-2,2-bis(trifluoromethyl)oxirane
SMILESCC[C@@H]1OC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H6F6O/c1-2-3-4(13-3,5(7,8)9)6(10,11)12/h3H,2H2,1H3/t3-/m0/s1
InChIKeyRNKFXIZSPUZWKE-VKHMYHEASA-N
MW208.10 g/mol
LogP2.66
Rot. Bonds1

About (3S)-3-ethyl-2,2-bis(trifluoromethyl)oxirane

(3S)-3-ethyl-2,2-bis(trifluoromethyl)oxirane (PubChem CID 89360611) has the molecular formula C6H6F6O and a molecular weight of 208.10 g/mol. Its IUPAC name is (3S)-3-ethyl-2,2-bis(trifluoromethyl)oxirane.

Molecular Properties

Compound Name(3S)-3-ethyl-2,2-bis(trifluoromethyl)oxirane
PubChem CID89360611
Molecular FormulaC6H6F6O
Molecular Weight208.10 g/mol
Exact Mass208.03
IUPAC Name(3S)-3-ethyl-2,2-bis(trifluoromethyl)oxirane
SMILESCC[C@@H]1OC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H6F6O/c1-2-3-4(13-3,5(7,8)9)6(10,11)12/h3H,2H2,1H3/t3-/m0/s1
InChIKeyRNKFXIZSPUZWKE-VKHMYHEASA-N
XLogP2.66
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.10
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-2,2-bis(trifluoromethyl)oxirane?
The IUPAC name of (3S)-3-ethyl-2,2-bis(trifluoromethyl)oxirane (CID 89360611) is (3S)-3-ethyl-2,2-bis(trifluoromethyl)oxirane.
What is the SMILES notation for (3S)-3-ethyl-2,2-bis(trifluoromethyl)oxirane?
The canonical SMILES for (3S)-3-ethyl-2,2-bis(trifluoromethyl)oxirane is CC[C@@H]1OC1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (3S)-3-ethyl-2,2-bis(trifluoromethyl)oxirane?
The InChIKey is RNKFXIZSPUZWKE-VKHMYHEASA-N. The full InChI is InChI=1S/C6H6F6O/c1-2-3-4(13-3,5(7,8)9)6(10,11)12/h3H,2H2,1H3/t3-/m0/s1.
What are the key properties of (3S)-3-ethyl-2,2-bis(trifluoromethyl)oxirane?
(3S)-3-ethyl-2,2-bis(trifluoromethyl)oxirane has a molecular weight of 208.10 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-2,2-bis(trifluoromethyl)oxirane is sourced from PubChem (CID 89360611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).