3,3-difluoro-1-methylcyclobutane-1-carboxylic acid

C6H8F2O2 — CID 23446853

IUPAC3,3-difluoro-1-methylcyclobutane-1-carboxylic acid
SMILESCC1(C(=O)O)CC(F)(F)C1
InChIInChI=1S/C6H8F2O2/c1-5(4(9)10)2-6(7,8)3-5/h2-3H2,1H3,(H,9,10)
InChIKeyIBUYIDRQPFGVIL-UHFFFAOYSA-N
MW150.12 g/mol
LogP1.51
Rot. Bonds1

About 3,3-difluoro-1-methylcyclobutane-1-carboxylic acid

3,3-difluoro-1-methylcyclobutane-1-carboxylic acid (PubChem CID 23446853) has the molecular formula C6H8F2O2 and a molecular weight of 150.12 g/mol. Its IUPAC name is 3,3-difluoro-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3,3-difluoro-1-methylcyclobutane-1-carboxylic acid
PubChem CID23446853
Molecular FormulaC6H8F2O2
Molecular Weight150.12 g/mol
Exact Mass150.05
IUPAC Name3,3-difluoro-1-methylcyclobutane-1-carboxylic acid
SMILESCC1(C(=O)O)CC(F)(F)C1
InChIInChI=1S/C6H8F2O2/c1-5(4(9)10)2-6(7,8)3-5/h2-3H2,1H3,(H,9,10)
InChIKeyIBUYIDRQPFGVIL-UHFFFAOYSA-N
XLogP1.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.12
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-methylcyclobutane-1-carboxylic acid?
The IUPAC name of 3,3-difluoro-1-methylcyclobutane-1-carboxylic acid (CID 23446853) is 3,3-difluoro-1-methylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3,3-difluoro-1-methylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3,3-difluoro-1-methylcyclobutane-1-carboxylic acid is CC1(C(=O)O)CC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-1-methylcyclobutane-1-carboxylic acid?
The InChIKey is IBUYIDRQPFGVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2O2/c1-5(4(9)10)2-6(7,8)3-5/h2-3H2,1H3,(H,9,10).
What are the key properties of 3,3-difluoro-1-methylcyclobutane-1-carboxylic acid?
3,3-difluoro-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 150.12 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 23446853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).