(E)-1,1,1-trifluoro-2,2-dimethylhex-4-en-3-one

C8H11F3O — CID 59951353

IUPAC(E)-1,1,1-trifluoro-2,2-dimethylhex-4-en-3-one
SMILESC/C=C/C(=O)C(C)(C)C(F)(F)F
InChIInChI=1S/C8H11F3O/c1-4-5-6(12)7(2,3)8(9,10)11/h4-5H,1-3H3/b5-4+
InChIKeyVTCLUZHLFMWRHW-SNAWJCMRSA-N
MW180.17 g/mol
LogP2.72
Rot. Bonds2

About (E)-1,1,1-trifluoro-2,2-dimethylhex-4-en-3-one

(E)-1,1,1-trifluoro-2,2-dimethylhex-4-en-3-one (PubChem CID 59951353) has the molecular formula C8H11F3O and a molecular weight of 180.17 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-2,2-dimethylhex-4-en-3-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-2,2-dimethylhex-4-en-3-one
PubChem CID59951353
Molecular FormulaC8H11F3O
Molecular Weight180.17 g/mol
Exact Mass180.08
IUPAC Name(E)-1,1,1-trifluoro-2,2-dimethylhex-4-en-3-one
SMILESC/C=C/C(=O)C(C)(C)C(F)(F)F
InChIInChI=1S/C8H11F3O/c1-4-5-6(12)7(2,3)8(9,10)11/h4-5H,1-3H3/b5-4+
InChIKeyVTCLUZHLFMWRHW-SNAWJCMRSA-N
XLogP2.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-2,2-dimethylhex-4-en-3-one?
The IUPAC name of (E)-1,1,1-trifluoro-2,2-dimethylhex-4-en-3-one (CID 59951353) is (E)-1,1,1-trifluoro-2,2-dimethylhex-4-en-3-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-2,2-dimethylhex-4-en-3-one?
The canonical SMILES for (E)-1,1,1-trifluoro-2,2-dimethylhex-4-en-3-one is C/C=C/C(=O)C(C)(C)C(F)(F)F.
What is the InChIKey of (E)-1,1,1-trifluoro-2,2-dimethylhex-4-en-3-one?
The InChIKey is VTCLUZHLFMWRHW-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H11F3O/c1-4-5-6(12)7(2,3)8(9,10)11/h4-5H,1-3H3/b5-4+.
What are the key properties of (E)-1,1,1-trifluoro-2,2-dimethylhex-4-en-3-one?
(E)-1,1,1-trifluoro-2,2-dimethylhex-4-en-3-one has a molecular weight of 180.17 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-2,2-dimethylhex-4-en-3-one is sourced from PubChem (CID 59951353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).