4,4-difluoro-3-methyloxane-3-carboxylic acid

C7H10F2O3 — CID 84768082

IUPAC4,4-difluoro-3-methyloxane-3-carboxylic acid
SMILESCC1(C(=O)O)COCCC1(F)F
InChIInChI=1S/C7H10F2O3/c1-6(5(10)11)4-12-3-2-7(6,8)9/h2-4H2,1H3,(H,10,11)
InChIKeyBXQQKOPRCNPPAW-UHFFFAOYSA-N
MW180.15 g/mol
LogP1.13
Rot. Bonds1

About 4,4-difluoro-3-methyloxane-3-carboxylic acid

4,4-difluoro-3-methyloxane-3-carboxylic acid (PubChem CID 84768082) has the molecular formula C7H10F2O3 and a molecular weight of 180.15 g/mol. Its IUPAC name is 4,4-difluoro-3-methyloxane-3-carboxylic acid.

Molecular Properties

Compound Name4,4-difluoro-3-methyloxane-3-carboxylic acid
PubChem CID84768082
Molecular FormulaC7H10F2O3
Molecular Weight180.15 g/mol
Exact Mass180.06
IUPAC Name4,4-difluoro-3-methyloxane-3-carboxylic acid
SMILESCC1(C(=O)O)COCCC1(F)F
InChIInChI=1S/C7H10F2O3/c1-6(5(10)11)4-12-3-2-7(6,8)9/h2-4H2,1H3,(H,10,11)
InChIKeyBXQQKOPRCNPPAW-UHFFFAOYSA-N
XLogP1.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.15
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-methyloxane-3-carboxylic acid?
The IUPAC name of 4,4-difluoro-3-methyloxane-3-carboxylic acid (CID 84768082) is 4,4-difluoro-3-methyloxane-3-carboxylic acid.
What is the SMILES notation for 4,4-difluoro-3-methyloxane-3-carboxylic acid?
The canonical SMILES for 4,4-difluoro-3-methyloxane-3-carboxylic acid is CC1(C(=O)O)COCCC1(F)F.
What is the InChIKey of 4,4-difluoro-3-methyloxane-3-carboxylic acid?
The InChIKey is BXQQKOPRCNPPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O3/c1-6(5(10)11)4-12-3-2-7(6,8)9/h2-4H2,1H3,(H,10,11).
What are the key properties of 4,4-difluoro-3-methyloxane-3-carboxylic acid?
4,4-difluoro-3-methyloxane-3-carboxylic acid has a molecular weight of 180.15 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-methyloxane-3-carboxylic acid is sourced from PubChem (CID 84768082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).