propan-2-yl 1-(fluoromethyl)-3-oxocyclobutane-1-carboxylate

C9H13FO3 — CID 118062621

IUPACpropan-2-yl 1-(fluoromethyl)-3-oxocyclobutane-1-carboxylate
SMILESCC(C)OC(=O)C1(CF)CC(=O)C1
InChIInChI=1S/C9H13FO3/c1-6(2)13-8(12)9(5-10)3-7(11)4-9/h6H,3-5H2,1-2H3
InChIKeyHJGBMWMYNNJNPZ-UHFFFAOYSA-N
MW188.20 g/mol
LogP1.26
Rot. Bonds3

About propan-2-yl 1-(fluoromethyl)-3-oxocyclobutane-1-carboxylate

propan-2-yl 1-(fluoromethyl)-3-oxocyclobutane-1-carboxylate (PubChem CID 118062621) has the molecular formula C9H13FO3 and a molecular weight of 188.20 g/mol. Its IUPAC name is propan-2-yl 1-(fluoromethyl)-3-oxocyclobutane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-(fluoromethyl)-3-oxocyclobutane-1-carboxylate
PubChem CID118062621
Molecular FormulaC9H13FO3
Molecular Weight188.20 g/mol
Exact Mass188.08
IUPAC Namepropan-2-yl 1-(fluoromethyl)-3-oxocyclobutane-1-carboxylate
SMILESCC(C)OC(=O)C1(CF)CC(=O)C1
InChIInChI=1S/C9H13FO3/c1-6(2)13-8(12)9(5-10)3-7(11)4-9/h6H,3-5H2,1-2H3
InChIKeyHJGBMWMYNNJNPZ-UHFFFAOYSA-N
XLogP1.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-(fluoromethyl)-3-oxocyclobutane-1-carboxylate?
The IUPAC name of propan-2-yl 1-(fluoromethyl)-3-oxocyclobutane-1-carboxylate (CID 118062621) is propan-2-yl 1-(fluoromethyl)-3-oxocyclobutane-1-carboxylate.
What is the SMILES notation for propan-2-yl 1-(fluoromethyl)-3-oxocyclobutane-1-carboxylate?
The canonical SMILES for propan-2-yl 1-(fluoromethyl)-3-oxocyclobutane-1-carboxylate is CC(C)OC(=O)C1(CF)CC(=O)C1.
What is the InChIKey of propan-2-yl 1-(fluoromethyl)-3-oxocyclobutane-1-carboxylate?
The InChIKey is HJGBMWMYNNJNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO3/c1-6(2)13-8(12)9(5-10)3-7(11)4-9/h6H,3-5H2,1-2H3.
What are the key properties of propan-2-yl 1-(fluoromethyl)-3-oxocyclobutane-1-carboxylate?
propan-2-yl 1-(fluoromethyl)-3-oxocyclobutane-1-carboxylate has a molecular weight of 188.20 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-(fluoromethyl)-3-oxocyclobutane-1-carboxylate is sourced from PubChem (CID 118062621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).