(3S)-3-propan-2-yl-2,2-bis(trifluoromethyl)oxirane

C7H8F6O — CID 59458777

IUPAC(3S)-3-propan-2-yl-2,2-bis(trifluoromethyl)oxirane
SMILESCC(C)[C@@H]1OC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H8F6O/c1-3(2)4-5(14-4,6(8,9)10)7(11,12)13/h3-4H,1-2H3/t4-/m0/s1
InChIKeyDJTGJKZQHOKOJR-BYPYZUCNSA-N
MW222.13 g/mol
LogP2.90
Rot. Bonds1

About (3S)-3-propan-2-yl-2,2-bis(trifluoromethyl)oxirane

(3S)-3-propan-2-yl-2,2-bis(trifluoromethyl)oxirane (PubChem CID 59458777) has the molecular formula C7H8F6O and a molecular weight of 222.13 g/mol. Its IUPAC name is (3S)-3-propan-2-yl-2,2-bis(trifluoromethyl)oxirane.

Molecular Properties

Compound Name(3S)-3-propan-2-yl-2,2-bis(trifluoromethyl)oxirane
PubChem CID59458777
Molecular FormulaC7H8F6O
Molecular Weight222.13 g/mol
Exact Mass222.05
IUPAC Name(3S)-3-propan-2-yl-2,2-bis(trifluoromethyl)oxirane
SMILESCC(C)[C@@H]1OC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H8F6O/c1-3(2)4-5(14-4,6(8,9)10)7(11,12)13/h3-4H,1-2H3/t4-/m0/s1
InChIKeyDJTGJKZQHOKOJR-BYPYZUCNSA-N
XLogP2.90
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.13
LogP ≤ 52.90
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-propan-2-yl-2,2-bis(trifluoromethyl)oxirane?
The IUPAC name of (3S)-3-propan-2-yl-2,2-bis(trifluoromethyl)oxirane (CID 59458777) is (3S)-3-propan-2-yl-2,2-bis(trifluoromethyl)oxirane.
What is the SMILES notation for (3S)-3-propan-2-yl-2,2-bis(trifluoromethyl)oxirane?
The canonical SMILES for (3S)-3-propan-2-yl-2,2-bis(trifluoromethyl)oxirane is CC(C)[C@@H]1OC1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (3S)-3-propan-2-yl-2,2-bis(trifluoromethyl)oxirane?
The InChIKey is DJTGJKZQHOKOJR-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H8F6O/c1-3(2)4-5(14-4,6(8,9)10)7(11,12)13/h3-4H,1-2H3/t4-/m0/s1.
What are the key properties of (3S)-3-propan-2-yl-2,2-bis(trifluoromethyl)oxirane?
(3S)-3-propan-2-yl-2,2-bis(trifluoromethyl)oxirane has a molecular weight of 222.13 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-propan-2-yl-2,2-bis(trifluoromethyl)oxirane is sourced from PubChem (CID 59458777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).