4,5-dimethyl-2,2-bis(trifluoromethyl)oxane

C9H12F6O — CID 89331512

IUPAC4,5-dimethyl-2,2-bis(trifluoromethyl)oxane
SMILESCC1COC(C(F)(F)F)(C(F)(F)F)CC1C
InChIInChI=1S/C9H12F6O/c1-5-3-7(8(10,11)12,9(13,14)15)16-4-6(5)2/h5-6H,3-4H2,1-2H3
InChIKeyJZKVAQDHUIJGRN-UHFFFAOYSA-N
MW250.18 g/mol
LogP3.54
Rot. Bonds

About 4,5-dimethyl-2,2-bis(trifluoromethyl)oxane

4,5-dimethyl-2,2-bis(trifluoromethyl)oxane (PubChem CID 89331512) has the molecular formula C9H12F6O and a molecular weight of 250.18 g/mol. Its IUPAC name is 4,5-dimethyl-2,2-bis(trifluoromethyl)oxane.

Molecular Properties

Compound Name4,5-dimethyl-2,2-bis(trifluoromethyl)oxane
PubChem CID89331512
Molecular FormulaC9H12F6O
Molecular Weight250.18 g/mol
Exact Mass250.08
IUPAC Name4,5-dimethyl-2,2-bis(trifluoromethyl)oxane
SMILESCC1COC(C(F)(F)F)(C(F)(F)F)CC1C
InChIInChI=1S/C9H12F6O/c1-5-3-7(8(10,11)12,9(13,14)15)16-4-6(5)2/h5-6H,3-4H2,1-2H3
InChIKeyJZKVAQDHUIJGRN-UHFFFAOYSA-N
XLogP3.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2,2-bis(trifluoromethyl)oxane?
The IUPAC name of 4,5-dimethyl-2,2-bis(trifluoromethyl)oxane (CID 89331512) is 4,5-dimethyl-2,2-bis(trifluoromethyl)oxane.
What is the SMILES notation for 4,5-dimethyl-2,2-bis(trifluoromethyl)oxane?
The canonical SMILES for 4,5-dimethyl-2,2-bis(trifluoromethyl)oxane is CC1COC(C(F)(F)F)(C(F)(F)F)CC1C.
What is the InChIKey of 4,5-dimethyl-2,2-bis(trifluoromethyl)oxane?
The InChIKey is JZKVAQDHUIJGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F6O/c1-5-3-7(8(10,11)12,9(13,14)15)16-4-6(5)2/h5-6H,3-4H2,1-2H3.
What are the key properties of 4,5-dimethyl-2,2-bis(trifluoromethyl)oxane?
4,5-dimethyl-2,2-bis(trifluoromethyl)oxane has a molecular weight of 250.18 g/mol, XLogP of 3.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2,2-bis(trifluoromethyl)oxane is sourced from PubChem (CID 89331512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).