4,4,5,5-tetrafluoro-2-methylhex-1-en-3-one

C7H8F4O — CID 122425186

IUPAC4,4,5,5-tetrafluoro-2-methylhex-1-en-3-one
SMILESC=C(C)C(=O)C(F)(F)C(C)(F)F
InChIInChI=1S/C7H8F4O/c1-4(2)5(12)7(10,11)6(3,8)9/h1H2,2-3H3
InChIKeyOPVILYLXBGEOMK-UHFFFAOYSA-N
MW184.13 g/mol
LogP2.42
Rot. Bonds3

About 4,4,5,5-tetrafluoro-2-methylhex-1-en-3-one

4,4,5,5-tetrafluoro-2-methylhex-1-en-3-one (PubChem CID 122425186) has the molecular formula C7H8F4O and a molecular weight of 184.13 g/mol. Its IUPAC name is 4,4,5,5-tetrafluoro-2-methylhex-1-en-3-one.

Molecular Properties

Compound Name4,4,5,5-tetrafluoro-2-methylhex-1-en-3-one
PubChem CID122425186
Molecular FormulaC7H8F4O
Molecular Weight184.13 g/mol
Exact Mass184.05
IUPAC Name4,4,5,5-tetrafluoro-2-methylhex-1-en-3-one
SMILESC=C(C)C(=O)C(F)(F)C(C)(F)F
InChIInChI=1S/C7H8F4O/c1-4(2)5(12)7(10,11)6(3,8)9/h1H2,2-3H3
InChIKeyOPVILYLXBGEOMK-UHFFFAOYSA-N
XLogP2.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.13
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(Difluoromethylidene)-2-methyloct-1-en-3-one
CID 10012699
5,5-Difluoro-2-methylpent-1-en-3-one
CID 20610393
2-(Trifluoromethyl)hex-1-en-3-one
CID 20802289
2-(Trifluoromethyl)pent-1-en-3-one
CID 20802290
4,5,5-Trifluoro-2-methylpent-1-en-3-one
CID 23469358
5,6,6,7,7-Pentafluoro-2-methylhept-1-en-3-one
CID 23574039
5,5,5-Trifluoro-2-methylpent-1-en-3-one
CID 54225292
6,6,6-Trifluoro-3-methylidenehexan-2-one
CID 57529275
1,1,1-Trifluoro-4-methylpent-4-en-2-one
CID 79178673
6,6,6-Trifluoro-2-methylhex-1-en-3-one
CID 79954753
2,4-Bis(trifluoromethyl)penta-1,4-dien-3-one
CID 87182942
4,4,5-Trifluoro-2-methylpent-1-en-3-one
CID 88766815

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetrafluoro-2-methylhex-1-en-3-one?
The IUPAC name of 4,4,5,5-tetrafluoro-2-methylhex-1-en-3-one (CID 122425186) is 4,4,5,5-tetrafluoro-2-methylhex-1-en-3-one.
What is the SMILES notation for 4,4,5,5-tetrafluoro-2-methylhex-1-en-3-one?
The canonical SMILES for 4,4,5,5-tetrafluoro-2-methylhex-1-en-3-one is C=C(C)C(=O)C(F)(F)C(C)(F)F.
What is the InChIKey of 4,4,5,5-tetrafluoro-2-methylhex-1-en-3-one?
The InChIKey is OPVILYLXBGEOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F4O/c1-4(2)5(12)7(10,11)6(3,8)9/h1H2,2-3H3.
What are the key properties of 4,4,5,5-tetrafluoro-2-methylhex-1-en-3-one?
4,4,5,5-tetrafluoro-2-methylhex-1-en-3-one has a molecular weight of 184.13 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetrafluoro-2-methylhex-1-en-3-one is sourced from PubChem (CID 122425186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).