3,3-difluoro-1-(oxan-3-yl)cyclobutane-1-carboxylic acid

C10H14F2O3 — CID 115031854

IUPAC3,3-difluoro-1-(oxan-3-yl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C2CCCOC2)CC(F)(F)C1
InChIInChI=1S/C10H14F2O3/c11-10(12)5-9(6-10,8(13)14)7-2-1-3-15-4-7/h7H,1-6H2,(H,13,14)
InChIKeyIBNMJNJBMPFBFX-UHFFFAOYSA-N
MW220.21 g/mol
LogP1.91
Rot. Bonds2

About 3,3-difluoro-1-(oxan-3-yl)cyclobutane-1-carboxylic acid

3,3-difluoro-1-(oxan-3-yl)cyclobutane-1-carboxylic acid (PubChem CID 115031854) has the molecular formula C10H14F2O3 and a molecular weight of 220.21 g/mol. Its IUPAC name is 3,3-difluoro-1-(oxan-3-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3,3-difluoro-1-(oxan-3-yl)cyclobutane-1-carboxylic acid
PubChem CID115031854
Molecular FormulaC10H14F2O3
Molecular Weight220.21 g/mol
Exact Mass220.09
IUPAC Name3,3-difluoro-1-(oxan-3-yl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C2CCCOC2)CC(F)(F)C1
InChIInChI=1S/C10H14F2O3/c11-10(12)5-9(6-10,8(13)14)7-2-1-3-15-4-7/h7H,1-6H2,(H,13,14)
InChIKeyIBNMJNJBMPFBFX-UHFFFAOYSA-N
XLogP1.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.21
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-hydroxy-3-methyl-1-(oxan-3-yl)cyclobutane-1-carboxylic acid
CID 115028730
3-hydroxy-1-(oxan-3-yl)cyclobutane-1-carboxylic acid
CID 115021943
3-(oxan-3-yl)bicyclo[1.1.1]pentane-1-carboxylic acid
CID 167719186
3-methyl-1-(oxan-3-yl)cyclohexane-1-carboxylic acid
CID 107137942
3,3-difluoro-1-piperidin-3-ylcyclobutane-1-carboxylic acid
CID 115031189
3-(oxolan-3-yl)oxolane-3-carboxylic acid
CID 79426025
(3aS,6aR)-2-(oxane-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683031
2-(oxolan-3-yl)-1,3-dihydroindene-2-carboxylic acid
CID 79429170
4-ethyl-1-(oxolan-3-yl)cyclohexane-1-carboxylic acid
CID 79429126
3-(5-oxaspiro[3.5]nonan-8-yl)oxane-3-carboxylic acid
CID 103739463
(3R)-oxane-3-carboxylic acid
CID 42554318
4-(oxan-3-yl)piperidin-4-ol
CID 107135511

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-(oxan-3-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 3,3-difluoro-1-(oxan-3-yl)cyclobutane-1-carboxylic acid (CID 115031854) is 3,3-difluoro-1-(oxan-3-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3,3-difluoro-1-(oxan-3-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 3,3-difluoro-1-(oxan-3-yl)cyclobutane-1-carboxylic acid is O=C(O)C1(C2CCCOC2)CC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-1-(oxan-3-yl)cyclobutane-1-carboxylic acid?
The InChIKey is IBNMJNJBMPFBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2O3/c11-10(12)5-9(6-10,8(13)14)7-2-1-3-15-4-7/h7H,1-6H2,(H,13,14).
What are the key properties of 3,3-difluoro-1-(oxan-3-yl)cyclobutane-1-carboxylic acid?
3,3-difluoro-1-(oxan-3-yl)cyclobutane-1-carboxylic acid has a molecular weight of 220.21 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-(oxan-3-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115031854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).