2,2-difluorocyclobutane-1-carboxylic acid

C5H6F2O2 — CID 51358488

IUPAC2,2-difluorocyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1(F)F
InChIInChI=1S/C5H6F2O2/c6-5(7)2-1-3(5)4(8)9/h3H,1-2H2,(H,8,9)
InChIKeyCEDIFJKUTKENCU-UHFFFAOYSA-N
MW136.10 g/mol
LogP1.12
Rot. Bonds1

About 2,2-difluorocyclobutane-1-carboxylic acid

2,2-difluorocyclobutane-1-carboxylic acid (PubChem CID 51358488) has the molecular formula C5H6F2O2 and a molecular weight of 136.10 g/mol. Its IUPAC name is 2,2-difluorocyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-difluorocyclobutane-1-carboxylic acid
PubChem CID51358488
Molecular FormulaC5H6F2O2
Molecular Weight136.10 g/mol
Exact Mass136.03
IUPAC Name2,2-difluorocyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1(F)F
InChIInChI=1S/C5H6F2O2/c6-5(7)2-1-3(5)4(8)9/h3H,1-2H2,(H,8,9)
InChIKeyCEDIFJKUTKENCU-UHFFFAOYSA-N
XLogP1.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.10
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Cyclobutanecarboxylic acid
CID 19494
5,5,5-trifluoropentanoic Acid
CID 2782446
4,5,5,5-Tetrafluoro-4-(trifluoromethyl)pentanoic acid
CID 2776799
1-(Trifluoromethyl)cyclobutanecarboxylic acid
CID 2782838
3,3-Difluorocyclobutane-1-carboxylic acid
CID 13777789
1-Fluorocyclobutanecarboxylic acid
CID 21187532
rac-(1R,2R)-2-(trifluoromethyl)cyclopropane-1-carboxylic acid
CID 13379936
(1S,2R)-2-(Difluoromethyl)cyclopropanecarboxylic acid
CID 124539982
rac-(1R,3S)-2,2-difluoro-3-methylcyclopropane-1-carboxylic acid
CID 95241077
3-(Trifluoromethyl)pentanoic acid
CID 14407062
2-(2,2-Difluorocyclopropyl)acetic acid
CID 14458503
3-Fluorocyclobutane-1-carboxylic acid
CID 18690690

Frequently Asked Questions

What is the IUPAC name of 2,2-difluorocyclobutane-1-carboxylic acid?
The IUPAC name of 2,2-difluorocyclobutane-1-carboxylic acid (CID 51358488) is 2,2-difluorocyclobutane-1-carboxylic acid.
What is the SMILES notation for 2,2-difluorocyclobutane-1-carboxylic acid?
The canonical SMILES for 2,2-difluorocyclobutane-1-carboxylic acid is O=C(O)C1CCC1(F)F.
What is the InChIKey of 2,2-difluorocyclobutane-1-carboxylic acid?
The InChIKey is CEDIFJKUTKENCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F2O2/c6-5(7)2-1-3(5)4(8)9/h3H,1-2H2,(H,8,9).
What are the key properties of 2,2-difluorocyclobutane-1-carboxylic acid?
2,2-difluorocyclobutane-1-carboxylic acid has a molecular weight of 136.10 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluorocyclobutane-1-carboxylic acid is sourced from PubChem (CID 51358488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).