2,2-difluoro-4-methylideneheptane-3,5-dione

C8H10F2O2 — CID 90444886

IUPAC2,2-difluoro-4-methylideneheptane-3,5-dione
SMILESC=C(C(=O)CC)C(=O)C(C)(F)F
InChIInChI=1S/C8H10F2O2/c1-4-6(11)5(2)7(12)8(3,9)10/h2,4H2,1,3H3
InChIKeyMXKUIFUYEZQOGO-UHFFFAOYSA-N
MW176.16 g/mol
LogP1.75
Rot. Bonds4

About 2,2-difluoro-4-methylideneheptane-3,5-dione

2,2-difluoro-4-methylideneheptane-3,5-dione (PubChem CID 90444886) has the molecular formula C8H10F2O2 and a molecular weight of 176.16 g/mol. Its IUPAC name is 2,2-difluoro-4-methylideneheptane-3,5-dione.

Molecular Properties

Compound Name2,2-difluoro-4-methylideneheptane-3,5-dione
PubChem CID90444886
Molecular FormulaC8H10F2O2
Molecular Weight176.16 g/mol
Exact Mass176.06
IUPAC Name2,2-difluoro-4-methylideneheptane-3,5-dione
SMILESC=C(C(=O)CC)C(=O)C(C)(F)F
InChIInChI=1S/C8H10F2O2/c1-4-6(11)5(2)7(12)8(3,9)10/h2,4H2,1,3H3
InChIKeyMXKUIFUYEZQOGO-UHFFFAOYSA-N
XLogP1.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.16
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-(Difluoromethylidene)-2-methyloct-1-en-3-one
CID 10012699
2-(Trifluoromethyl)dec-1-en-3-one
CID 10443532
2-(Trifluoromethyl)hex-1-en-3-one
CID 20802289
5,6,6,7,7-Pentafluoro-2-methylhept-1-en-3-one
CID 23574039
6,6,6-Trifluoro-3-methylidenehexan-2-one
CID 57529275
6,6,7-Trifluorooct-7-ene-2,4-dione
CID 58864048
(3E)-3-ethylidene-5,5-difluorohexane-2,4-dione
CID 59245148
3-Ethylidene-5,5-difluorohexane-2,4-dione
CID 72242068
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-5,5-dimethyl-3-methylidenehexane-2,4-dione
CID 89519413

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-methylideneheptane-3,5-dione?
The IUPAC name of 2,2-difluoro-4-methylideneheptane-3,5-dione (CID 90444886) is 2,2-difluoro-4-methylideneheptane-3,5-dione.
What is the SMILES notation for 2,2-difluoro-4-methylideneheptane-3,5-dione?
The canonical SMILES for 2,2-difluoro-4-methylideneheptane-3,5-dione is C=C(C(=O)CC)C(=O)C(C)(F)F.
What is the InChIKey of 2,2-difluoro-4-methylideneheptane-3,5-dione?
The InChIKey is MXKUIFUYEZQOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2O2/c1-4-6(11)5(2)7(12)8(3,9)10/h2,4H2,1,3H3.
What are the key properties of 2,2-difluoro-4-methylideneheptane-3,5-dione?
2,2-difluoro-4-methylideneheptane-3,5-dione has a molecular weight of 176.16 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-methylideneheptane-3,5-dione is sourced from PubChem (CID 90444886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).