4-(2-fluoroethyl)oxane-4-carboxylic acid

C8H13FO3 — CID 80695924

IUPAC4-(2-fluoroethyl)oxane-4-carboxylic acid
SMILESO=C(O)C1(CCF)CCOCC1
InChIInChI=1S/C8H13FO3/c9-4-1-8(7(10)11)2-5-12-6-3-8/h1-6H2,(H,10,11)
InChIKeyNLPIJVNEUMYWNW-UHFFFAOYSA-N
MW176.19 g/mol
LogP1.23
Rot. Bonds3

About 4-(2-fluoroethyl)oxane-4-carboxylic acid

4-(2-fluoroethyl)oxane-4-carboxylic acid (PubChem CID 80695924) has the molecular formula C8H13FO3 and a molecular weight of 176.19 g/mol. Its IUPAC name is 4-(2-fluoroethyl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(2-fluoroethyl)oxane-4-carboxylic acid
PubChem CID80695924
Molecular FormulaC8H13FO3
Molecular Weight176.19 g/mol
Exact Mass176.08
IUPAC Name4-(2-fluoroethyl)oxane-4-carboxylic acid
SMILESO=C(O)C1(CCF)CCOCC1
InChIInChI=1S/C8H13FO3/c9-4-1-8(7(10)11)2-5-12-6-3-8/h1-6H2,(H,10,11)
InChIKeyNLPIJVNEUMYWNW-UHFFFAOYSA-N
XLogP1.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(fluoromethyl)oxane-4-carboxylic acid
CID 83815747
1-(2-fluoroethyl)cyclobutane-1-carboxylic acid
CID 80693972
4-(3-carboxypropyl)oxane-4-carboxylic acid
CID 70529226
4-pent-3-ynyloxane-4-carboxylic acid
CID 104808886
4-(4,4-dimethylpentyl)oxane-4-carboxylic acid
CID 58052435
4-(azocan-1-ylmethyl)oxane-4-carboxylic acid
CID 62392737
4-(2-phenoxyethyl)oxane-4-carboxylic acid
CID 62907146
4-(fluoromethyl)oxane-4-carboxamide
CID 122714179
4-[(1-hydroxycyclopentyl)methyl]oxane-4-carboxylic acid
CID 79425395
3-ethyloxolane-3-carboxylic acid
CID 62740785
4-(2-azaspiro[3.5]nonan-2-ylmethyl)oxane-4-carboxylic acid
CID 113310310
4-[(propan-2-ylamino)methyl]oxane-4-carboxylic acid
CID 84670127

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethyl)oxane-4-carboxylic acid?
The IUPAC name of 4-(2-fluoroethyl)oxane-4-carboxylic acid (CID 80695924) is 4-(2-fluoroethyl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(2-fluoroethyl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(2-fluoroethyl)oxane-4-carboxylic acid is O=C(O)C1(CCF)CCOCC1.
What is the InChIKey of 4-(2-fluoroethyl)oxane-4-carboxylic acid?
The InChIKey is NLPIJVNEUMYWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO3/c9-4-1-8(7(10)11)2-5-12-6-3-8/h1-6H2,(H,10,11).
What are the key properties of 4-(2-fluoroethyl)oxane-4-carboxylic acid?
4-(2-fluoroethyl)oxane-4-carboxylic acid has a molecular weight of 176.19 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethyl)oxane-4-carboxylic acid is sourced from PubChem (CID 80695924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).