1-(2,2-difluoroethoxy)hept-5-yn-3-one

C9H12F2O2 — CID 103147266

IUPAC1-(2,2-difluoroethoxy)hept-5-yn-3-one
SMILESCC#CCC(=O)CCOCC(F)F
InChIInChI=1S/C9H12F2O2/c1-2-3-4-8(12)5-6-13-7-9(10)11/h9H,4-7H2,1H3
InChIKeyXVNLZKSCEJCRDG-UHFFFAOYSA-N
MW190.19 g/mol
LogP1.64
Rot. Bonds6

About 1-(2,2-difluoroethoxy)hept-5-yn-3-one

1-(2,2-difluoroethoxy)hept-5-yn-3-one (PubChem CID 103147266) has the molecular formula C9H12F2O2 and a molecular weight of 190.19 g/mol. Its IUPAC name is 1-(2,2-difluoroethoxy)hept-5-yn-3-one.

Molecular Properties

Compound Name1-(2,2-difluoroethoxy)hept-5-yn-3-one
PubChem CID103147266
Molecular FormulaC9H12F2O2
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name1-(2,2-difluoroethoxy)hept-5-yn-3-one
SMILESCC#CCC(=O)CCOCC(F)F
InChIInChI=1S/C9H12F2O2/c1-2-3-4-8(12)5-6-13-7-9(10)11/h9H,4-7H2,1H3
InChIKeyXVNLZKSCEJCRDG-UHFFFAOYSA-N
XLogP1.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-difluoroethoxy)-6-methoxyhexan-3-one
CID 103147119
1-(2,2-difluoroethoxy)-4-methylpentan-3-one
CID 103147305
3-(2,2-difluoroethoxy)propanoyl chloride
CID 103208649
3-(2,2-difluoroethoxy)-N-prop-2-ynylpropanamide
CID 103211866
1-(4-tert-butylphenyl)-4-(2,2-difluoroethoxy)butan-2-one
CID 103147080
1-(2,2-difluoroethoxy)-N-ethylhept-5-yn-3-amine
CID 103149544
diethyl 2-[3-(2,2-difluoroethoxy)propanoyl]propanedioate
CID 103150185
1-cyclopropyl-3-(2,2-difluoroethoxy)propan-1-one
CID 103147030
1-(4-chlorophenyl)-4-(2,2-difluoroethoxy)butan-2-one
CID 103147131
3-(2,2-difluoroethoxy)-N-(3-ethyl-2-hydroxypentyl)propanamide
CID 103525105
2-[3-(2,2-difluoroethoxy)propanoylamino]propanoic acid
CID 103205780
1-(2,2-difluoroethoxy)-6-methoxy-4-methylhexan-3-one
CID 103147041

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethoxy)hept-5-yn-3-one?
The IUPAC name of 1-(2,2-difluoroethoxy)hept-5-yn-3-one (CID 103147266) is 1-(2,2-difluoroethoxy)hept-5-yn-3-one.
What is the SMILES notation for 1-(2,2-difluoroethoxy)hept-5-yn-3-one?
The canonical SMILES for 1-(2,2-difluoroethoxy)hept-5-yn-3-one is CC#CCC(=O)CCOCC(F)F.
What is the InChIKey of 1-(2,2-difluoroethoxy)hept-5-yn-3-one?
The InChIKey is XVNLZKSCEJCRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O2/c1-2-3-4-8(12)5-6-13-7-9(10)11/h9H,4-7H2,1H3.
What are the key properties of 1-(2,2-difluoroethoxy)hept-5-yn-3-one?
1-(2,2-difluoroethoxy)hept-5-yn-3-one has a molecular weight of 190.19 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethoxy)hept-5-yn-3-one is sourced from PubChem (CID 103147266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).