3-(difluoromethyl)-1-methylcyclobutane-1-carboxylic acid

C7H10F2O2 — CID 118062043

IUPAC3-(difluoromethyl)-1-methylcyclobutane-1-carboxylic acid
SMILESCC1(C(=O)O)CC(C(F)F)C1
InChIInChI=1S/C7H10F2O2/c1-7(6(10)11)2-4(3-7)5(8)9/h4-5H,2-3H2,1H3,(H,10,11)
InChIKeyYMOFWSICCQERED-UHFFFAOYSA-N
MW164.15 g/mol
LogP1.75
Rot. Bonds2

About 3-(difluoromethyl)-1-methylcyclobutane-1-carboxylic acid

3-(difluoromethyl)-1-methylcyclobutane-1-carboxylic acid (PubChem CID 118062043) has the molecular formula C7H10F2O2 and a molecular weight of 164.15 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-(difluoromethyl)-1-methylcyclobutane-1-carboxylic acid
PubChem CID118062043
Molecular FormulaC7H10F2O2
Molecular Weight164.15 g/mol
Exact Mass164.06
IUPAC Name3-(difluoromethyl)-1-methylcyclobutane-1-carboxylic acid
SMILESCC1(C(=O)O)CC(C(F)F)C1
InChIInChI=1S/C7H10F2O2/c1-7(6(10)11)2-4(3-7)5(8)9/h4-5H,2-3H2,1H3,(H,10,11)
InChIKeyYMOFWSICCQERED-UHFFFAOYSA-N
XLogP1.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.15
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3,3-Dimethylcyclobutanecarboxylic acid
CID 215106
1-(Trifluoromethyl)cyclobutanecarboxylic acid
CID 2782838
1-Methylcyclobutane-1-carboxylic acid
CID 12757488
3,3-Difluorocyclobutane-1-carboxylic acid
CID 13777789
3-(Trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylic acid
CID 10631207
2,2-Difluoro-3,3-dimethylcyclopropane-1-carboxylic acid
CID 45084724
3-(Trifluoromethyl)pentanoic acid
CID 14407062
2-(Trifluoromethyl)pentanoic acid
CID 20539748
3,3-Difluoro-2,2-dimethylpentanoic acid
CID 21652959
2,2,3,3-Tetrafluorocyclobutane-1-carboxylic acid
CID 22572613
3,3-Difluoro-1-methylcyclobutane-1-carboxylic acid
CID 23446853
2,2-Difluorocyclobutane-1-carboxylic acid
CID 51358488

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-methylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-(difluoromethyl)-1-methylcyclobutane-1-carboxylic acid (CID 118062043) is 3-(difluoromethyl)-1-methylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-(difluoromethyl)-1-methylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-(difluoromethyl)-1-methylcyclobutane-1-carboxylic acid is CC1(C(=O)O)CC(C(F)F)C1.
What is the InChIKey of 3-(difluoromethyl)-1-methylcyclobutane-1-carboxylic acid?
The InChIKey is YMOFWSICCQERED-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O2/c1-7(6(10)11)2-4(3-7)5(8)9/h4-5H,2-3H2,1H3,(H,10,11).
What are the key properties of 3-(difluoromethyl)-1-methylcyclobutane-1-carboxylic acid?
3-(difluoromethyl)-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 164.15 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 118062043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).