2-(difluoromethyl)cyclopropane-1,1-dicarboxylic acid

C6H6F2O4 — CID 135290190

IUPAC2-(difluoromethyl)cyclopropane-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CC1C(F)F
InChIInChI=1S/C6H6F2O4/c7-3(8)2-1-6(2,4(9)10)5(11)12/h2-3H,1H2,(H,9,10)(H,11,12)
InChIKeyAUFZICDAJVDNDY-UHFFFAOYSA-N
MW180.11 g/mol
LogP0.43
Rot. Bonds3

About 2-(difluoromethyl)cyclopropane-1,1-dicarboxylic acid

2-(difluoromethyl)cyclopropane-1,1-dicarboxylic acid (PubChem CID 135290190) has the molecular formula C6H6F2O4 and a molecular weight of 180.11 g/mol. Its IUPAC name is 2-(difluoromethyl)cyclopropane-1,1-dicarboxylic acid.

Molecular Properties

Compound Name2-(difluoromethyl)cyclopropane-1,1-dicarboxylic acid
PubChem CID135290190
Molecular FormulaC6H6F2O4
Molecular Weight180.11 g/mol
Exact Mass180.02
IUPAC Name2-(difluoromethyl)cyclopropane-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CC1C(F)F
InChIInChI=1S/C6H6F2O4/c7-3(8)2-1-6(2,4(9)10)5(11)12/h2-3H,1H2,(H,9,10)(H,11,12)
InChIKeyAUFZICDAJVDNDY-UHFFFAOYSA-N
XLogP0.43
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.11
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-fluorocyclopropane-1,1-dicarboxylic acid
CID 93497127
1-[(1R,2R)-1-amino-2-(difluoromethyl)cyclopropyl]ethanone
CID 89174595
[2-(difluoromethyl)-1-(hydroxymethyl)cyclopropyl] carbamate
CID 175170570
[(1S,2R)-1-amino-2-(difluoromethyl)cyclopropyl]methanol
CID 175964821
cyclopropane-1,1,2-tricarboxylic acid;trihydrochloride
CID 66750138
3-(difluoromethyl)-2,2,5,5-tetrafluorothiolane 1,1-dioxide
CID 87128837
1-(2,2-difluoroethyl)cyclopentane-1-carboxylic acid
CID 79425246
1-ethyl-2-propan-2-ylcyclopropane-1-carboxylic acid
CID 83826508
1,1,2-tris(difluoromethyl)cyclopropane
CID 174825149
cis-(1R,2S)-1-(aminomethyl)-2-propan-2-ylcyclopropane-1-carboxylic acid
CID 92851533
3-(difluoromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 161426600
trans-methyl (1R,2R)-2-(difluoromethyl)-1-(methoxycarbonylamino)cyclopropane-1-carboxylate
CID 118183999

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)cyclopropane-1,1-dicarboxylic acid?
The IUPAC name of 2-(difluoromethyl)cyclopropane-1,1-dicarboxylic acid (CID 135290190) is 2-(difluoromethyl)cyclopropane-1,1-dicarboxylic acid.
What is the SMILES notation for 2-(difluoromethyl)cyclopropane-1,1-dicarboxylic acid?
The canonical SMILES for 2-(difluoromethyl)cyclopropane-1,1-dicarboxylic acid is O=C(O)C1(C(=O)O)CC1C(F)F.
What is the InChIKey of 2-(difluoromethyl)cyclopropane-1,1-dicarboxylic acid?
The InChIKey is AUFZICDAJVDNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2O4/c7-3(8)2-1-6(2,4(9)10)5(11)12/h2-3H,1H2,(H,9,10)(H,11,12).
What are the key properties of 2-(difluoromethyl)cyclopropane-1,1-dicarboxylic acid?
2-(difluoromethyl)cyclopropane-1,1-dicarboxylic acid has a molecular weight of 180.11 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)cyclopropane-1,1-dicarboxylic acid is sourced from PubChem (CID 135290190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).