1-(2-fluoro-1-methylcyclopropyl)prop-2-yn-1-one

C7H7FO — CID 131123612

IUPAC1-(2-fluoro-1-methylcyclopropyl)prop-2-yn-1-one
SMILESC#CC(=O)C1(C)CC1F
InChIInChI=1S/C7H7FO/c1-3-6(9)7(2)4-5(7)8/h1,5H,4H2,2H3
InChIKeyWXYCLMPWQNFSIO-UHFFFAOYSA-N
MW126.13 g/mol
LogP0.94
Rot. Bonds1

About 1-(2-fluoro-1-methylcyclopropyl)prop-2-yn-1-one

1-(2-fluoro-1-methylcyclopropyl)prop-2-yn-1-one (PubChem CID 131123612) has the molecular formula C7H7FO and a molecular weight of 126.13 g/mol. Its IUPAC name is 1-(2-fluoro-1-methylcyclopropyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(2-fluoro-1-methylcyclopropyl)prop-2-yn-1-one
PubChem CID131123612
Molecular FormulaC7H7FO
Molecular Weight126.13 g/mol
Exact Mass126.05
IUPAC Name1-(2-fluoro-1-methylcyclopropyl)prop-2-yn-1-one
SMILESC#CC(=O)C1(C)CC1F
InChIInChI=1S/C7H7FO/c1-3-6(9)7(2)4-5(7)8/h1,5H,4H2,2H3
InChIKeyWXYCLMPWQNFSIO-UHFFFAOYSA-N
XLogP0.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.13
LogP ≤ 50.94
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-1-methylcyclopropyl)prop-2-yn-1-one?
The IUPAC name of 1-(2-fluoro-1-methylcyclopropyl)prop-2-yn-1-one (CID 131123612) is 1-(2-fluoro-1-methylcyclopropyl)prop-2-yn-1-one.
What is the SMILES notation for 1-(2-fluoro-1-methylcyclopropyl)prop-2-yn-1-one?
The canonical SMILES for 1-(2-fluoro-1-methylcyclopropyl)prop-2-yn-1-one is C#CC(=O)C1(C)CC1F.
What is the InChIKey of 1-(2-fluoro-1-methylcyclopropyl)prop-2-yn-1-one?
The InChIKey is WXYCLMPWQNFSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FO/c1-3-6(9)7(2)4-5(7)8/h1,5H,4H2,2H3.
What are the key properties of 1-(2-fluoro-1-methylcyclopropyl)prop-2-yn-1-one?
1-(2-fluoro-1-methylcyclopropyl)prop-2-yn-1-one has a molecular weight of 126.13 g/mol, XLogP of 0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-1-methylcyclopropyl)prop-2-yn-1-one is sourced from PubChem (CID 131123612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).