7,7,7-trifluoro-2-methylhept-1-en-4-one

C8H11F3O — CID 79952720

IUPAC7,7,7-trifluoro-2-methylhept-1-en-4-one
SMILESC=C(C)CC(=O)CCC(F)(F)F
InChIInChI=1S/C8H11F3O/c1-6(2)5-7(12)3-4-8(9,10)11/h1,3-5H2,2H3
InChIKeyGGWORPORAGNCLW-UHFFFAOYSA-N
MW180.17 g/mol
LogP2.86
Rot. Bonds4

About 7,7,7-trifluoro-2-methylhept-1-en-4-one

7,7,7-trifluoro-2-methylhept-1-en-4-one (PubChem CID 79952720) has the molecular formula C8H11F3O and a molecular weight of 180.17 g/mol. Its IUPAC name is 7,7,7-trifluoro-2-methylhept-1-en-4-one.

Molecular Properties

Compound Name7,7,7-trifluoro-2-methylhept-1-en-4-one
PubChem CID79952720
Molecular FormulaC8H11F3O
Molecular Weight180.17 g/mol
Exact Mass180.08
IUPAC Name7,7,7-trifluoro-2-methylhept-1-en-4-one
SMILESC=C(C)CC(=O)CCC(F)(F)F
InChIInChI=1S/C8H11F3O/c1-6(2)5-7(12)3-4-8(9,10)11/h1,3-5H2,2H3
InChIKeyGGWORPORAGNCLW-UHFFFAOYSA-N
XLogP2.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,7,7-trifluoro-2-methylhept-1-en-4-one?
The IUPAC name of 7,7,7-trifluoro-2-methylhept-1-en-4-one (CID 79952720) is 7,7,7-trifluoro-2-methylhept-1-en-4-one.
What is the SMILES notation for 7,7,7-trifluoro-2-methylhept-1-en-4-one?
The canonical SMILES for 7,7,7-trifluoro-2-methylhept-1-en-4-one is C=C(C)CC(=O)CCC(F)(F)F.
What is the InChIKey of 7,7,7-trifluoro-2-methylhept-1-en-4-one?
The InChIKey is GGWORPORAGNCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O/c1-6(2)5-7(12)3-4-8(9,10)11/h1,3-5H2,2H3.
What are the key properties of 7,7,7-trifluoro-2-methylhept-1-en-4-one?
7,7,7-trifluoro-2-methylhept-1-en-4-one has a molecular weight of 180.17 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7-trifluoro-2-methylhept-1-en-4-one is sourced from PubChem (CID 79952720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).