3,3-dimethyl-1-(2,2,3,3-tetrafluoropropoxy)butan-2-one

C9H14F4O2 — CID 43801008

IUPAC3,3-dimethyl-1-(2,2,3,3-tetrafluoropropoxy)butan-2-one
SMILESCC(C)(C)C(=O)COCC(F)(F)C(F)F
InChIInChI=1S/C9H14F4O2/c1-8(2,3)6(14)4-15-5-9(12,13)7(10)11/h7H,4-5H2,1-3H3
InChIKeyZFHXOEZNWGKMLN-UHFFFAOYSA-N
MW230.20 g/mol
LogP2.52
Rot. Bonds5

About 3,3-dimethyl-1-(2,2,3,3-tetrafluoropropoxy)butan-2-one

3,3-dimethyl-1-(2,2,3,3-tetrafluoropropoxy)butan-2-one (PubChem CID 43801008) has the molecular formula C9H14F4O2 and a molecular weight of 230.20 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2,2,3,3-tetrafluoropropoxy)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(2,2,3,3-tetrafluoropropoxy)butan-2-one
PubChem CID43801008
Molecular FormulaC9H14F4O2
Molecular Weight230.20 g/mol
Exact Mass230.09
IUPAC Name3,3-dimethyl-1-(2,2,3,3-tetrafluoropropoxy)butan-2-one
SMILESCC(C)(C)C(=O)COCC(F)(F)C(F)F
InChIInChI=1S/C9H14F4O2/c1-8(2,3)6(14)4-15-5-9(12,13)7(10)11/h7H,4-5H2,1-3H3
InChIKeyZFHXOEZNWGKMLN-UHFFFAOYSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.20
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2,2,3,3-tetrafluoropropoxy)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(2,2,3,3-tetrafluoropropoxy)butan-2-one (CID 43801008) is 3,3-dimethyl-1-(2,2,3,3-tetrafluoropropoxy)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(2,2,3,3-tetrafluoropropoxy)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(2,2,3,3-tetrafluoropropoxy)butan-2-one is CC(C)(C)C(=O)COCC(F)(F)C(F)F.
What is the InChIKey of 3,3-dimethyl-1-(2,2,3,3-tetrafluoropropoxy)butan-2-one?
The InChIKey is ZFHXOEZNWGKMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F4O2/c1-8(2,3)6(14)4-15-5-9(12,13)7(10)11/h7H,4-5H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-(2,2,3,3-tetrafluoropropoxy)butan-2-one?
3,3-dimethyl-1-(2,2,3,3-tetrafluoropropoxy)butan-2-one has a molecular weight of 230.20 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2,2,3,3-tetrafluoropropoxy)butan-2-one is sourced from PubChem (CID 43801008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).