1-(difluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid

C8H12F2O4 — CID 166771844

IUPAC1-(difluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid
SMILESCOC1(OC)CC(C(=O)O)(C(F)F)C1
InChIInChI=1S/C8H12F2O4/c1-13-8(14-2)3-7(4-8,5(9)10)6(11)12/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyDZWRSMLBRRQUAF-UHFFFAOYSA-N
MW210.18 g/mol
LogP1.11
Rot. Bonds4

About 1-(difluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid

1-(difluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid (PubChem CID 166771844) has the molecular formula C8H12F2O4 and a molecular weight of 210.18 g/mol. Its IUPAC name is 1-(difluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(difluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid
PubChem CID166771844
Molecular FormulaC8H12F2O4
Molecular Weight210.18 g/mol
Exact Mass210.07
IUPAC Name1-(difluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid
SMILESCOC1(OC)CC(C(=O)O)(C(F)F)C1
InChIInChI=1S/C8H12F2O4/c1-13-8(14-2)3-7(4-8,5(9)10)6(11)12/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyDZWRSMLBRRQUAF-UHFFFAOYSA-N
XLogP1.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid?
The IUPAC name of 1-(difluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid (CID 166771844) is 1-(difluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(difluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(difluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid is COC1(OC)CC(C(=O)O)(C(F)F)C1.
What is the InChIKey of 1-(difluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid?
The InChIKey is DZWRSMLBRRQUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O4/c1-13-8(14-2)3-7(4-8,5(9)10)6(11)12/h5H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 1-(difluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid?
1-(difluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid has a molecular weight of 210.18 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 166771844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).