4,4-difluoro-3-propyloxane-3-carboxylic acid

C9H14F2O3 — CID 84780084

IUPAC4,4-difluoro-3-propyloxane-3-carboxylic acid
SMILESCCCC1(C(=O)O)COCCC1(F)F
InChIInChI=1S/C9H14F2O3/c1-2-3-8(7(12)13)6-14-5-4-9(8,10)11/h2-6H2,1H3,(H,12,13)
InChIKeyIYHUWWFYVTZAGT-UHFFFAOYSA-N
MW208.20 g/mol
LogP1.91
Rot. Bonds3

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

4,4-difluoro-3-propyloxane-3-carboxylic acid (PubChem CID 84780084) has the molecular formula C9H14F2O3 and a molecular weight of 208.20 g/mol. Its IUPAC name is 4,4-difluoro-3-propyloxane-3-carboxylic acid.

Molecular Properties

Compound Name4,4-difluoro-3-propyloxane-3-carboxylic acid
PubChem CID84780084
Molecular FormulaC9H14F2O3
Molecular Weight208.20 g/mol
Exact Mass208.09
IUPAC Name4,4-difluoro-3-propyloxane-3-carboxylic acid
SMILESCCCC1(C(=O)O)COCCC1(F)F
InChIInChI=1S/C9H14F2O3/c1-2-3-8(7(12)13)6-14-5-4-9(8,10)11/h2-6H2,1H3,(H,12,13)
InChIKeyIYHUWWFYVTZAGT-UHFFFAOYSA-N
XLogP1.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.20
LogP ≤ 51.91
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-propyloxane-3-carboxylic acid?
The IUPAC name of 4,4-difluoro-3-propyloxane-3-carboxylic acid (CID 84780084) is 4,4-difluoro-3-propyloxane-3-carboxylic acid.
What is the SMILES notation for 4,4-difluoro-3-propyloxane-3-carboxylic acid?
The canonical SMILES for 4,4-difluoro-3-propyloxane-3-carboxylic acid is CCCC1(C(=O)O)COCCC1(F)F.
What is the InChIKey of 4,4-difluoro-3-propyloxane-3-carboxylic acid?
The InChIKey is IYHUWWFYVTZAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O3/c1-2-3-8(7(12)13)6-14-5-4-9(8,10)11/h2-6H2,1H3,(H,12,13).
What are the key properties of 4,4-difluoro-3-propyloxane-3-carboxylic acid?
4,4-difluoro-3-propyloxane-3-carboxylic acid has a molecular weight of 208.20 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-propyloxane-3-carboxylic acid is sourced from PubChem (CID 84780084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).