5-(1,1-difluoroethyl)oct-1-yn-3-one

C10H14F2O — CID 176969265

IUPAC5-(1,1-difluoroethyl)oct-1-yn-3-one
SMILESC#CC(=O)CC(CCC)C(C)(F)F
InChIInChI=1S/C10H14F2O/c1-4-6-8(10(3,11)12)7-9(13)5-2/h2,8H,4,6-7H2,1,3H3
InChIKeyDTVICSQWZVBUOY-UHFFFAOYSA-N
MW188.22 g/mol
LogP2.65
Rot. Bonds5

About 5-(1,1-difluoroethyl)oct-1-yn-3-one

5-(1,1-difluoroethyl)oct-1-yn-3-one (PubChem CID 176969265) has the molecular formula C10H14F2O and a molecular weight of 188.22 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)oct-1-yn-3-one.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)oct-1-yn-3-one
PubChem CID176969265
Molecular FormulaC10H14F2O
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name5-(1,1-difluoroethyl)oct-1-yn-3-one
SMILESC#CC(=O)CC(CCC)C(C)(F)F
InChIInChI=1S/C10H14F2O/c1-4-6-8(10(3,11)12)7-9(13)5-2/h2,8H,4,6-7H2,1,3H3
InChIKeyDTVICSQWZVBUOY-UHFFFAOYSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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3-ethyl-2,2-difluorohexanoic acid
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5-(ethylamino)hex-1-yn-3-one
CID 116566739
4-ethyl-3,3-dimethylhept-1-yne
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2,2-di(heptan-4-yl)propanedioic acid
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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)oct-1-yn-3-one?
The IUPAC name of 5-(1,1-difluoroethyl)oct-1-yn-3-one (CID 176969265) is 5-(1,1-difluoroethyl)oct-1-yn-3-one.
What is the SMILES notation for 5-(1,1-difluoroethyl)oct-1-yn-3-one?
The canonical SMILES for 5-(1,1-difluoroethyl)oct-1-yn-3-one is C#CC(=O)CC(CCC)C(C)(F)F.
What is the InChIKey of 5-(1,1-difluoroethyl)oct-1-yn-3-one?
The InChIKey is DTVICSQWZVBUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2O/c1-4-6-8(10(3,11)12)7-9(13)5-2/h2,8H,4,6-7H2,1,3H3.
What are the key properties of 5-(1,1-difluoroethyl)oct-1-yn-3-one?
5-(1,1-difluoroethyl)oct-1-yn-3-one has a molecular weight of 188.22 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)oct-1-yn-3-one is sourced from PubChem (CID 176969265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).