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

C10H12F4O2 — CID 103473818

IUPAC1-(2,2,3,3-tetrafluoropropoxy)hept-5-yn-2-one
SMILESCC#CCCC(=O)COCC(F)(F)C(F)F
InChIInChI=1S/C10H12F4O2/c1-2-3-4-5-8(15)6-16-7-10(13,14)9(11)12/h9H,4-7H2,1H3
InChIKeyLVKMSNLFFHOSAB-UHFFFAOYSA-N
MW240.20 g/mol
LogP2.28
Rot. Bonds7

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

1-(2,2,3,3-tetrafluoropropoxy)hept-5-yn-2-one (PubChem CID 103473818) has the molecular formula C10H12F4O2 and a molecular weight of 240.20 g/mol. Its IUPAC name is 1-(2,2,3,3-tetrafluoropropoxy)hept-5-yn-2-one.

Molecular Properties

Compound Name1-(2,2,3,3-tetrafluoropropoxy)hept-5-yn-2-one
PubChem CID103473818
Molecular FormulaC10H12F4O2
Molecular Weight240.20 g/mol
Exact Mass240.08
IUPAC Name1-(2,2,3,3-tetrafluoropropoxy)hept-5-yn-2-one
SMILESCC#CCCC(=O)COCC(F)(F)C(F)F
InChIInChI=1S/C10H12F4O2/c1-2-3-4-5-8(15)6-16-7-10(13,14)9(11)12/h9H,4-7H2,1H3
InChIKeyLVKMSNLFFHOSAB-UHFFFAOYSA-N
XLogP2.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.20
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2,2,3,3-tetrafluoropropoxy)hept-5-yn-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,2,3,3-tetrafluoropropoxy)hexan-2-one
CID 103473659
1-(2,2,3,3-tetrafluoropropoxy)dodecan-2-one
CID 103473872
1-propan-2-yloxy-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
CID 103473882
1-propoxyhept-5-yn-2-one
CID 104803128
4-(4-methoxyphenyl)-1-(2,2,3,3-tetrafluoropropoxy)butan-2-one
CID 103473705
N-pent-3-ynyl-2-(2,2,2-trifluoroethoxy)acetamide
CID 103951564
1-(2-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
CID 103473795
1-hydroxynon-7-yn-4-one
CID 106677619
1-(2-bromo-3-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
CID 103473771
5-methoxy-3-methyl-1-(2,2,3,3-tetrafluoropropoxy)pentan-2-one
CID 103473645
1-(2,2,3,3-tetrafluoropropoxy)hex-4-yn-2-ylhydrazine
CID 103477647
1-(2-methoxy-5-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
CID 103473738

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,3,3-tetrafluoropropoxy)hept-5-yn-2-one?
The IUPAC name of 1-(2,2,3,3-tetrafluoropropoxy)hept-5-yn-2-one (CID 103473818) is 1-(2,2,3,3-tetrafluoropropoxy)hept-5-yn-2-one.
What is the SMILES notation for 1-(2,2,3,3-tetrafluoropropoxy)hept-5-yn-2-one?
The canonical SMILES for 1-(2,2,3,3-tetrafluoropropoxy)hept-5-yn-2-one is CC#CCCC(=O)COCC(F)(F)C(F)F.
What is the InChIKey of 1-(2,2,3,3-tetrafluoropropoxy)hept-5-yn-2-one?
The InChIKey is LVKMSNLFFHOSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F4O2/c1-2-3-4-5-8(15)6-16-7-10(13,14)9(11)12/h9H,4-7H2,1H3.
What are the key properties of 1-(2,2,3,3-tetrafluoropropoxy)hept-5-yn-2-one?
1-(2,2,3,3-tetrafluoropropoxy)hept-5-yn-2-one has a molecular weight of 240.20 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,3,3-tetrafluoropropoxy)hept-5-yn-2-one is sourced from PubChem (CID 103473818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).