methyl 1-(difluoromethyl)-3-methylidenecyclobutane-1-carboxylate

C8H10F2O2 — CID 138040437

IUPACmethyl 1-(difluoromethyl)-3-methylidenecyclobutane-1-carboxylate
SMILESC=C1CC(C(=O)OC)(C(F)F)C1
InChIInChI=1S/C8H10F2O2/c1-5-3-8(4-5,6(9)10)7(11)12-2/h6H,1,3-4H2,2H3
InChIKeyZKMASTQEHGZOLM-UHFFFAOYSA-N
MW176.16 g/mol
LogP1.76
Rot. Bonds2

About methyl 1-(difluoromethyl)-3-methylidenecyclobutane-1-carboxylate

methyl 1-(difluoromethyl)-3-methylidenecyclobutane-1-carboxylate (PubChem CID 138040437) has the molecular formula C8H10F2O2 and a molecular weight of 176.16 g/mol. Its IUPAC name is methyl 1-(difluoromethyl)-3-methylidenecyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(difluoromethyl)-3-methylidenecyclobutane-1-carboxylate
PubChem CID138040437
Molecular FormulaC8H10F2O2
Molecular Weight176.16 g/mol
Exact Mass176.06
IUPAC Namemethyl 1-(difluoromethyl)-3-methylidenecyclobutane-1-carboxylate
SMILESC=C1CC(C(=O)OC)(C(F)F)C1
InChIInChI=1S/C8H10F2O2/c1-5-3-8(4-5,6(9)10)7(11)12-2/h6H,1,3-4H2,2H3
InChIKeyZKMASTQEHGZOLM-UHFFFAOYSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.16
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(difluoromethyl)-3-methylidenecyclobutane-1-carboxylate?
The IUPAC name of methyl 1-(difluoromethyl)-3-methylidenecyclobutane-1-carboxylate (CID 138040437) is methyl 1-(difluoromethyl)-3-methylidenecyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-(difluoromethyl)-3-methylidenecyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-(difluoromethyl)-3-methylidenecyclobutane-1-carboxylate is C=C1CC(C(=O)OC)(C(F)F)C1.
What is the InChIKey of methyl 1-(difluoromethyl)-3-methylidenecyclobutane-1-carboxylate?
The InChIKey is ZKMASTQEHGZOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2O2/c1-5-3-8(4-5,6(9)10)7(11)12-2/h6H,1,3-4H2,2H3.
What are the key properties of methyl 1-(difluoromethyl)-3-methylidenecyclobutane-1-carboxylate?
methyl 1-(difluoromethyl)-3-methylidenecyclobutane-1-carboxylate has a molecular weight of 176.16 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(difluoromethyl)-3-methylidenecyclobutane-1-carboxylate is sourced from PubChem (CID 138040437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).