4,5-dimethyl-2,3-bis(trifluoromethyl)-2,3-dihydropyran-6-one

C9H8F6O2 — CID 621606

IUPAC4,5-dimethyl-2,3-bis(trifluoromethyl)-2,3-dihydropyran-6-one
SMILESCC1=C(C)C(C(F)(F)F)C(C(F)(F)F)OC1=O
InChIInChI=1S/C9H8F6O2/c1-3-4(2)7(16)17-6(9(13,14)15)5(3)8(10,11)12/h5-6H,1-2H3
InChIKeyUIHWVKCBAFOVJM-UHFFFAOYSA-N
MW262.15 g/mol
LogP2.99
Rot. Bonds

About 4,5-dimethyl-2,3-bis(trifluoromethyl)-2,3-dihydropyran-6-one

4,5-dimethyl-2,3-bis(trifluoromethyl)-2,3-dihydropyran-6-one (PubChem CID 621606) has the molecular formula C9H8F6O2 and a molecular weight of 262.15 g/mol. Its IUPAC name is 4,5-dimethyl-2,3-bis(trifluoromethyl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name4,5-dimethyl-2,3-bis(trifluoromethyl)-2,3-dihydropyran-6-one
PubChem CID621606
Molecular FormulaC9H8F6O2
Molecular Weight262.15 g/mol
Exact Mass262.04
IUPAC Name4,5-dimethyl-2,3-bis(trifluoromethyl)-2,3-dihydropyran-6-one
SMILESCC1=C(C)C(C(F)(F)F)C(C(F)(F)F)OC1=O
InChIInChI=1S/C9H8F6O2/c1-3-4(2)7(16)17-6(9(13,14)15)5(3)8(10,11)12/h5-6H,1-2H3
InChIKeyUIHWVKCBAFOVJM-UHFFFAOYSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.15
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2,3-bis(trifluoromethyl)-2,3-dihydropyran-6-one?
The IUPAC name of 4,5-dimethyl-2,3-bis(trifluoromethyl)-2,3-dihydropyran-6-one (CID 621606) is 4,5-dimethyl-2,3-bis(trifluoromethyl)-2,3-dihydropyran-6-one.
What is the SMILES notation for 4,5-dimethyl-2,3-bis(trifluoromethyl)-2,3-dihydropyran-6-one?
The canonical SMILES for 4,5-dimethyl-2,3-bis(trifluoromethyl)-2,3-dihydropyran-6-one is CC1=C(C)C(C(F)(F)F)C(C(F)(F)F)OC1=O.
What is the InChIKey of 4,5-dimethyl-2,3-bis(trifluoromethyl)-2,3-dihydropyran-6-one?
The InChIKey is UIHWVKCBAFOVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F6O2/c1-3-4(2)7(16)17-6(9(13,14)15)5(3)8(10,11)12/h5-6H,1-2H3.
What are the key properties of 4,5-dimethyl-2,3-bis(trifluoromethyl)-2,3-dihydropyran-6-one?
4,5-dimethyl-2,3-bis(trifluoromethyl)-2,3-dihydropyran-6-one has a molecular weight of 262.15 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2,3-bis(trifluoromethyl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 621606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).