ethane;6-(trifluoromethyl)oxane-3-carboxylic acid

C9H15F3O3 — CID 156872212

IUPACethane;6-(trifluoromethyl)oxane-3-carboxylic acid
SMILESCC.O=C(O)C1CCC(C(F)(F)F)OC1
InChIInChI=1S/C7H9F3O3.C2H6/c8-7(9,10)5-2-1-4(3-13-5)6(11)12;1-2/h4-5H,1-3H2,(H,11,12);1-2H3
InChIKeySXEGRVZTYWYQBU-UHFFFAOYSA-N
MW228.21 g/mol
LogP2.45
Rot. Bonds1

About ethane;6-(trifluoromethyl)oxane-3-carboxylic acid

ethane;6-(trifluoromethyl)oxane-3-carboxylic acid (PubChem CID 156872212) has the molecular formula C9H15F3O3 and a molecular weight of 228.21 g/mol. Its IUPAC name is ethane;6-(trifluoromethyl)oxane-3-carboxylic acid.

Molecular Properties

Compound Nameethane;6-(trifluoromethyl)oxane-3-carboxylic acid
PubChem CID156872212
Molecular FormulaC9H15F3O3
Molecular Weight228.21 g/mol
Exact Mass228.10
IUPAC Nameethane;6-(trifluoromethyl)oxane-3-carboxylic acid
SMILESCC.O=C(O)C1CCC(C(F)(F)F)OC1
InChIInChI=1S/C7H9F3O3.C2H6/c8-7(9,10)5-2-1-4(3-13-5)6(11)12;1-2/h4-5H,1-3H2,(H,11,12);1-2H3
InChIKeySXEGRVZTYWYQBU-UHFFFAOYSA-N
XLogP2.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6,6-Dimethyloxane-3-carboxylic acid
CID 118902412
Diethyl 2,6-dihydroxy-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylate
CID 13745973
rac-(3R,6R)-6-(trifluoromethyl)oxane-3-carboxylic acid
CID 165986479
(3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]oxan-2-one
CID 131041882
Ethyl 6-(trifluoromethyl)oxane-3-carboxylate
CID 117688941
2-(Trifluoromethyl)oxane-3-carboxylic acid
CID 118872018
6-(trifluoromethyl)tetrahydro-2H-pyran-3-carboxylic acid
CID 118872089
trans-6-(Trifluoromethyl)tetrahydropyran-3-carboxylic acid
CID 121290616
2-[2-(Trifluoromethyl)oxan-4-yl]acetic acid
CID 130546073
(3S,6R)-6-(trifluoromethyl)oxane-3-carboxylic acid
CID 142441440
Methyl 2-[2-(trifluoromethyl)oxan-4-yl]acetate
CID 164905676
Ethyl 2-[4-hydroxy-4-(trifluoromethyl)oxan-2-yl]acetate
CID 167511707

Frequently Asked Questions

What is the IUPAC name of ethane;6-(trifluoromethyl)oxane-3-carboxylic acid?
The IUPAC name of ethane;6-(trifluoromethyl)oxane-3-carboxylic acid (CID 156872212) is ethane;6-(trifluoromethyl)oxane-3-carboxylic acid.
What is the SMILES notation for ethane;6-(trifluoromethyl)oxane-3-carboxylic acid?
The canonical SMILES for ethane;6-(trifluoromethyl)oxane-3-carboxylic acid is CC.O=C(O)C1CCC(C(F)(F)F)OC1.
What is the InChIKey of ethane;6-(trifluoromethyl)oxane-3-carboxylic acid?
The InChIKey is SXEGRVZTYWYQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O3.C2H6/c8-7(9,10)5-2-1-4(3-13-5)6(11)12;1-2/h4-5H,1-3H2,(H,11,12);1-2H3.
What are the key properties of ethane;6-(trifluoromethyl)oxane-3-carboxylic acid?
ethane;6-(trifluoromethyl)oxane-3-carboxylic acid has a molecular weight of 228.21 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-(trifluoromethyl)oxane-3-carboxylic acid is sourced from PubChem (CID 156872212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).