6,6-Difluoro-2-methylhex-1-en-3-one

C7H10F2O — CID 138702375

IUPAC6,6-difluoro-2-methylhex-1-en-3-one
SMILESCC(=C)C(=O)CCC(F)F
InChIInChI=1S/C7H10F2O/c1-5(2)6(10)3-4-7(8)9/h7H,1,3-4H2,2H3
InChIKeySPILKYKJCBIGFU-UHFFFAOYSA-N
MW148.15 g/mol
LogP2.10
Rot. Bonds4

About 6,6-Difluoro-2-methylhex-1-en-3-one

6,6-Difluoro-2-methylhex-1-en-3-one (PubChem CID 138702375) has the molecular formula C7H10F2O and a molecular weight of 148.15 g/mol. Its IUPAC name is 6,6-difluoro-2-methylhex-1-en-3-one.

Molecular Properties

Compound Name6,6-Difluoro-2-methylhex-1-en-3-one
PubChem CID138702375
Molecular FormulaC7H10F2O
Molecular Weight148.15 g/mol
Exact Mass148.07
IUPAC Name6,6-difluoro-2-methylhex-1-en-3-one
SMILESCC(=C)C(=O)CCC(F)F
InChIInChI=1S/C7H10F2O/c1-5(2)6(10)3-4-7(8)9/h7H,1,3-4H2,2H3
InChIKeySPILKYKJCBIGFU-UHFFFAOYSA-N
XLogP2.10
TPSA17.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity141

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.15
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(Difluoromethylidene)-2-methyloct-1-en-3-one
CID 10012699
3-Propyl-3-buten-2-one
CID 12288567
1,1,1-Trifluoro-3-methylbut-3-en-2-one
CID 15366138
5,5-Difluoro-2-methylpent-1-en-3-one
CID 20610393
5,5-Difluoro-4-methylpent-4-en-2-one
CID 20758168
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
6,6-Difluoro-5-methylhex-5-en-2-one
CID 58962887

Frequently Asked Questions

What is the IUPAC name of 6,6-Difluoro-2-methylhex-1-en-3-one?
The IUPAC name of 6,6-Difluoro-2-methylhex-1-en-3-one (CID 138702375) is 6,6-difluoro-2-methylhex-1-en-3-one.
What is the SMILES notation for 6,6-Difluoro-2-methylhex-1-en-3-one?
The canonical SMILES for 6,6-Difluoro-2-methylhex-1-en-3-one is CC(=C)C(=O)CCC(F)F.
What is the InChIKey of 6,6-Difluoro-2-methylhex-1-en-3-one?
The InChIKey is SPILKYKJCBIGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O/c1-5(2)6(10)3-4-7(8)9/h7H,1,3-4H2,2H3.
What are the key properties of 6,6-Difluoro-2-methylhex-1-en-3-one?
6,6-Difluoro-2-methylhex-1-en-3-one has a molecular weight of 148.15 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-Difluoro-2-methylhex-1-en-3-one is sourced from PubChem (CID 138702375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).