2,2-difluoro-1-methoxycarbonylcyclopropane-1-carboxylic acid

C6H6F2O4 — CID 54275810

IUPAC2,2-difluoro-1-methoxycarbonylcyclopropane-1-carboxylic acid
SMILESCOC(=O)C1(C(=O)O)CC1(F)F
InChIInChI=1S/C6H6F2O4/c1-12-4(11)5(3(9)10)2-6(5,7)8/h2H2,1H3,(H,9,10)
InChIKeyRNIHUZKGTYGTND-UHFFFAOYSA-N
MW180.11 g/mol
LogP0.27
Rot. Bonds2

About 2,2-difluoro-1-methoxycarbonylcyclopropane-1-carboxylic acid

2,2-difluoro-1-methoxycarbonylcyclopropane-1-carboxylic acid (PubChem CID 54275810) has the molecular formula C6H6F2O4 and a molecular weight of 180.11 g/mol. Its IUPAC name is 2,2-difluoro-1-methoxycarbonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-difluoro-1-methoxycarbonylcyclopropane-1-carboxylic acid
PubChem CID54275810
Molecular FormulaC6H6F2O4
Molecular Weight180.11 g/mol
Exact Mass180.02
IUPAC Name2,2-difluoro-1-methoxycarbonylcyclopropane-1-carboxylic acid
SMILESCOC(=O)C1(C(=O)O)CC1(F)F
InChIInChI=1S/C6H6F2O4/c1-12-4(11)5(3(9)10)2-6(5,7)8/h2H2,1H3,(H,9,10)
InChIKeyRNIHUZKGTYGTND-UHFFFAOYSA-N
XLogP0.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.11
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-methoxycarbonylcyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-difluoro-1-methoxycarbonylcyclopropane-1-carboxylic acid (CID 54275810) is 2,2-difluoro-1-methoxycarbonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-difluoro-1-methoxycarbonylcyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-difluoro-1-methoxycarbonylcyclopropane-1-carboxylic acid is COC(=O)C1(C(=O)O)CC1(F)F.
What is the InChIKey of 2,2-difluoro-1-methoxycarbonylcyclopropane-1-carboxylic acid?
The InChIKey is RNIHUZKGTYGTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2O4/c1-12-4(11)5(3(9)10)2-6(5,7)8/h2H2,1H3,(H,9,10).
What are the key properties of 2,2-difluoro-1-methoxycarbonylcyclopropane-1-carboxylic acid?
2,2-difluoro-1-methoxycarbonylcyclopropane-1-carboxylic acid has a molecular weight of 180.11 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-methoxycarbonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 54275810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).