2,3-dimethyl-4,4-bis(trifluoromethyl)oxane

C9H12F6O — CID 88538629

IUPAC2,3-dimethyl-4,4-bis(trifluoromethyl)oxane
SMILESCC1OCCC(C(F)(F)F)(C(F)(F)F)C1C
InChIInChI=1S/C9H12F6O/c1-5-6(2)16-4-3-7(5,8(10,11)12)9(13,14)15/h5-6H,3-4H2,1-2H3
InChIKeyNQJOLNYEHJUYRL-UHFFFAOYSA-N
MW250.18 g/mol
LogP3.54
Rot. Bonds

About 2,3-dimethyl-4,4-bis(trifluoromethyl)oxane

2,3-dimethyl-4,4-bis(trifluoromethyl)oxane (PubChem CID 88538629) has the molecular formula C9H12F6O and a molecular weight of 250.18 g/mol. Its IUPAC name is 2,3-dimethyl-4,4-bis(trifluoromethyl)oxane.

Molecular Properties

Compound Name2,3-dimethyl-4,4-bis(trifluoromethyl)oxane
PubChem CID88538629
Molecular FormulaC9H12F6O
Molecular Weight250.18 g/mol
Exact Mass250.08
IUPAC Name2,3-dimethyl-4,4-bis(trifluoromethyl)oxane
SMILESCC1OCCC(C(F)(F)F)(C(F)(F)F)C1C
InChIInChI=1S/C9H12F6O/c1-5-6(2)16-4-3-7(5,8(10,11)12)9(13,14)15/h5-6H,3-4H2,1-2H3
InChIKeyNQJOLNYEHJUYRL-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 2,3-dimethyl-4,4-bis(trifluoromethyl)oxane?
The IUPAC name of 2,3-dimethyl-4,4-bis(trifluoromethyl)oxane (CID 88538629) is 2,3-dimethyl-4,4-bis(trifluoromethyl)oxane.
What is the SMILES notation for 2,3-dimethyl-4,4-bis(trifluoromethyl)oxane?
The canonical SMILES for 2,3-dimethyl-4,4-bis(trifluoromethyl)oxane is CC1OCCC(C(F)(F)F)(C(F)(F)F)C1C.
What is the InChIKey of 2,3-dimethyl-4,4-bis(trifluoromethyl)oxane?
The InChIKey is NQJOLNYEHJUYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F6O/c1-5-6(2)16-4-3-7(5,8(10,11)12)9(13,14)15/h5-6H,3-4H2,1-2H3.
What are the key properties of 2,3-dimethyl-4,4-bis(trifluoromethyl)oxane?
2,3-dimethyl-4,4-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 2,3-dimethyl-4,4-bis(trifluoromethyl)oxane is sourced from PubChem (CID 88538629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).