2-[4-(trifluoromethyl)oxan-2-yl]acetic acid

C8H11F3O3 — CID 164905433

IUPAC2-[4-(trifluoromethyl)oxan-2-yl]acetic acid
SMILESO=C(O)CC1CC(C(F)(F)F)CCO1
InChIInChI=1S/C8H11F3O3/c9-8(10,11)5-1-2-14-6(3-5)4-7(12)13/h5-6H,1-4H2,(H,12,13)
InChIKeyWSNGJFIESLAZSO-UHFFFAOYSA-N
MW212.17 g/mol
LogP1.82
Rot. Bonds2

About 2-[4-(trifluoromethyl)oxan-2-yl]acetic acid

2-[4-(trifluoromethyl)oxan-2-yl]acetic acid (PubChem CID 164905433) has the molecular formula C8H11F3O3 and a molecular weight of 212.17 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)oxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)oxan-2-yl]acetic acid
PubChem CID164905433
Molecular FormulaC8H11F3O3
Molecular Weight212.17 g/mol
Exact Mass212.07
IUPAC Name2-[4-(trifluoromethyl)oxan-2-yl]acetic acid
SMILESO=C(O)CC1CC(C(F)(F)F)CCO1
InChIInChI=1S/C8H11F3O3/c9-8(10,11)5-1-2-14-6(3-5)4-7(12)13/h5-6H,1-4H2,(H,12,13)
InChIKeyWSNGJFIESLAZSO-UHFFFAOYSA-N
XLogP1.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-aminooxan-2-yl)acetic acid;hydrochloride
CID 154856623
2-[(2S,4S)-2-ethyloxan-4-yl]acetic acid
CID 95335801
2-[(2R)-oxan-2-yl]acetic acid
CID 6556828
2-[4-(propan-2-ylamino)oxan-2-yl]acetic acid
CID 143247679
2-[(2S,4S)-2-aminooxan-4-yl]acetic acid
CID 129391535
2-(1,4-dioxan-2-yl)acetic acid
CID 18469226
2-[2-(oxan-4-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168464
2-(1,4-oxathian-2-yl)acetic acid
CID 83669412
2-[2,5-bis(carboxymethyl)oxan-4-yl]acetic acid
CID 172729629
acetonitrile;2-(oxolan-2-yl)acetic acid
CID 67212386
(2R,5R)-5-(trifluoromethyl)oxane-2-carboxylic acid
CID 171511588
2-[(2S,4S)-2-(2-aminoethyl)-1,3-dioxan-4-yl]acetic acid
CID 151991789

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)oxan-2-yl]acetic acid?
The IUPAC name of 2-[4-(trifluoromethyl)oxan-2-yl]acetic acid (CID 164905433) is 2-[4-(trifluoromethyl)oxan-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(trifluoromethyl)oxan-2-yl]acetic acid?
The canonical SMILES for 2-[4-(trifluoromethyl)oxan-2-yl]acetic acid is O=C(O)CC1CC(C(F)(F)F)CCO1.
What is the InChIKey of 2-[4-(trifluoromethyl)oxan-2-yl]acetic acid?
The InChIKey is WSNGJFIESLAZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O3/c9-8(10,11)5-1-2-14-6(3-5)4-7(12)13/h5-6H,1-4H2,(H,12,13).
What are the key properties of 2-[4-(trifluoromethyl)oxan-2-yl]acetic acid?
2-[4-(trifluoromethyl)oxan-2-yl]acetic acid has a molecular weight of 212.17 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)oxan-2-yl]acetic acid is sourced from PubChem (CID 164905433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).