4,4-difluoro-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid

C8H9F5O3 — CID 84803548

IUPAC4,4-difluoro-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid
SMILESO=C(O)C1(CC(F)(F)F)COCCC1(F)F
InChIInChI=1S/C8H9F5O3/c9-7(10)1-2-16-4-6(7,5(14)15)3-8(11,12)13/h1-4H2,(H,14,15)
InChIKeyNAWGTGYZGAQAOB-UHFFFAOYSA-N
MW248.15 g/mol
LogP2.07
Rot. Bonds2

About 4,4-difluoro-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid

4,4-difluoro-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid (PubChem CID 84803548) has the molecular formula C8H9F5O3 and a molecular weight of 248.15 g/mol. Its IUPAC name is 4,4-difluoro-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid.

Molecular Properties

Compound Name4,4-difluoro-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid
PubChem CID84803548
Molecular FormulaC8H9F5O3
Molecular Weight248.15 g/mol
Exact Mass248.05
IUPAC Name4,4-difluoro-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid
SMILESO=C(O)C1(CC(F)(F)F)COCCC1(F)F
InChIInChI=1S/C8H9F5O3/c9-7(10)1-2-16-4-6(7,5(14)15)3-8(11,12)13/h1-4H2,(H,14,15)
InChIKeyNAWGTGYZGAQAOB-UHFFFAOYSA-N
XLogP2.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.15
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Ethyloxane-3-carboxylic acid
CID 63013275
2,2-Difluoro-1-(oxan-4-yl)cyclopropane-1-carboxylic acid
CID 137964698
2-(Trifluoromethyl)oxane-3-carboxylic acid
CID 118872018
2,2-Diethyl-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 55107113
4-[3-(2,2,2-Trifluoroethoxy)propyl]oxane-4-carboxylic acid
CID 55132575
3-[3-(2,2,2-Trifluoroethoxy)propyl]oxane-3-carboxylic acid
CID 55150695
2-Ethyl-2-methyl-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 62740269
3-[3-(2,2,2-Trifluoroethoxy)propyl]oxolane-3-carboxylic acid
CID 62740630
1-[3-(2,2,2-Trifluoroethoxy)propyl]cyclopropane-1-carboxylic acid
CID 66025292
4-(Trifluoromethyl)oxane-3-carboxylic acid
CID 84024403
3-(Fluoromethyl)oxane-3-carboxylic acid
CID 84764464
3-Ethyl-4-fluorooxane-3-carboxylic acid
CID 84767107

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid?
The IUPAC name of 4,4-difluoro-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid (CID 84803548) is 4,4-difluoro-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid.
What is the SMILES notation for 4,4-difluoro-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid?
The canonical SMILES for 4,4-difluoro-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid is O=C(O)C1(CC(F)(F)F)COCCC1(F)F.
What is the InChIKey of 4,4-difluoro-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid?
The InChIKey is NAWGTGYZGAQAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F5O3/c9-7(10)1-2-16-4-6(7,5(14)15)3-8(11,12)13/h1-4H2,(H,14,15).
What are the key properties of 4,4-difluoro-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid?
4,4-difluoro-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid has a molecular weight of 248.15 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid is sourced from PubChem (CID 84803548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).