propyl 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate

C11H19FO4 — CID 156877221

IUPACpropyl 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate
SMILESCCCOC(=O)C1(CF)CC(OC)(OC)C1
InChIInChI=1S/C11H19FO4/c1-4-5-16-9(13)10(8-12)6-11(7-10,14-2)15-3/h4-8H2,1-3H3
InChIKeyKJPLRVLWQHLBLA-UHFFFAOYSA-N
MW234.27 g/mol
LogP1.68
Rot. Bonds6

About propyl 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate

propyl 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate (PubChem CID 156877221) has the molecular formula C11H19FO4 and a molecular weight of 234.27 g/mol. Its IUPAC name is propyl 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate.

Molecular Properties

Compound Namepropyl 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate
PubChem CID156877221
Molecular FormulaC11H19FO4
Molecular Weight234.27 g/mol
Exact Mass234.13
IUPAC Namepropyl 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate
SMILESCCCOC(=O)C1(CF)CC(OC)(OC)C1
InChIInChI=1S/C11H19FO4/c1-4-5-16-9(13)10(8-12)6-11(7-10,14-2)15-3/h4-8H2,1-3H3
InChIKeyKJPLRVLWQHLBLA-UHFFFAOYSA-N
XLogP1.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze propyl 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propyl 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate?
The IUPAC name of propyl 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate (CID 156877221) is propyl 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate.
What is the SMILES notation for propyl 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate?
The canonical SMILES for propyl 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate is CCCOC(=O)C1(CF)CC(OC)(OC)C1.
What is the InChIKey of propyl 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate?
The InChIKey is KJPLRVLWQHLBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FO4/c1-4-5-16-9(13)10(8-12)6-11(7-10,14-2)15-3/h4-8H2,1-3H3.
What are the key properties of propyl 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate?
propyl 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate has a molecular weight of 234.27 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate is sourced from PubChem (CID 156877221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).