5,6,6,7,7-pentafluoro-2-methylhept-1-en-3-one

C8H9F5O — CID 23574039

IUPAC5,6,6,7,7-pentafluoro-2-methylhept-1-en-3-one
SMILESC=C(C)C(=O)CC(F)C(F)(F)C(F)F
InChIInChI=1S/C8H9F5O/c1-4(2)5(14)3-6(9)8(12,13)7(10)11/h6-7H,1,3H2,2H3
InChIKeyIFCHTLMUNXGVEH-UHFFFAOYSA-N
MW216.15 g/mol
LogP2.76
Rot. Bonds5

About 5,6,6,7,7-pentafluoro-2-methylhept-1-en-3-one

5,6,6,7,7-pentafluoro-2-methylhept-1-en-3-one (PubChem CID 23574039) has the molecular formula C8H9F5O and a molecular weight of 216.15 g/mol. Its IUPAC name is 5,6,6,7,7-pentafluoro-2-methylhept-1-en-3-one.

Molecular Properties

Compound Name5,6,6,7,7-pentafluoro-2-methylhept-1-en-3-one
PubChem CID23574039
Molecular FormulaC8H9F5O
Molecular Weight216.15 g/mol
Exact Mass216.06
IUPAC Name5,6,6,7,7-pentafluoro-2-methylhept-1-en-3-one
SMILESC=C(C)C(=O)CC(F)C(F)(F)C(F)F
InChIInChI=1S/C8H9F5O/c1-4(2)5(14)3-6(9)8(12,13)7(10)11/h6-7H,1,3H2,2H3
InChIKeyIFCHTLMUNXGVEH-UHFFFAOYSA-N
XLogP2.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.15
LogP ≤ 52.76
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
2-Methylhept-1-en-3-one
CID 12585813
3-Methylideneheptan-2-one
CID 12349876
2-(Trifluoromethyl)dec-1-en-3-one
CID 10443532
2-(Trifluoromethyl)hex-1-en-3-one
CID 20802289
6,6,6-Trifluoro-3-methylidenehexan-2-one
CID 57529275
6,6,6-Trifluoro-2-methylhex-1-en-3-one
CID 79954753
1,1,1-Trifluoro-5-methylhex-5-ene-2,4-dione
CID 88942526
5,5-Difluoro-2-methylhex-1-en-3-one
CID 89504595
1,1,1-Trifluoro-3-methylideneheptane-2,4-dione
CID 89519424
2,2-Difluoro-4-methylideneheptane-3,5-dione
CID 90444886
2,2-Difluoro-4-methylideneoctane-3,5-dione
CID 90444888

Frequently Asked Questions

What is the IUPAC name of 5,6,6,7,7-pentafluoro-2-methylhept-1-en-3-one?
The IUPAC name of 5,6,6,7,7-pentafluoro-2-methylhept-1-en-3-one (CID 23574039) is 5,6,6,7,7-pentafluoro-2-methylhept-1-en-3-one.
What is the SMILES notation for 5,6,6,7,7-pentafluoro-2-methylhept-1-en-3-one?
The canonical SMILES for 5,6,6,7,7-pentafluoro-2-methylhept-1-en-3-one is C=C(C)C(=O)CC(F)C(F)(F)C(F)F.
What is the InChIKey of 5,6,6,7,7-pentafluoro-2-methylhept-1-en-3-one?
The InChIKey is IFCHTLMUNXGVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F5O/c1-4(2)5(14)3-6(9)8(12,13)7(10)11/h6-7H,1,3H2,2H3.
What are the key properties of 5,6,6,7,7-pentafluoro-2-methylhept-1-en-3-one?
5,6,6,7,7-pentafluoro-2-methylhept-1-en-3-one has a molecular weight of 216.15 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,6,7,7-pentafluoro-2-methylhept-1-en-3-one is sourced from PubChem (CID 23574039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).