3-(2,2,2-Trifluoroethoxy)azetidine-1-carboxylic acid

C6H8F3NO3 — CID 89407431

IUPAC3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylic acid
SMILESC1C(CN1C(=O)O)OCC(F)(F)F
InChIInChI=1S/C6H8F3NO3/c7-6(8,9)3-13-4-1-10(2-4)5(11)12/h4H,1-3H2,(H,11,12)
InChIKeyLSAMFGLJEHFWGE-UHFFFAOYSA-N
MW199.13 g/mol
LogP0.60
Rot. Bonds2

About 3-(2,2,2-Trifluoroethoxy)azetidine-1-carboxylic acid

3-(2,2,2-Trifluoroethoxy)azetidine-1-carboxylic acid (PubChem CID 89407431) has the molecular formula C6H8F3NO3 and a molecular weight of 199.13 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(2,2,2-Trifluoroethoxy)azetidine-1-carboxylic acid
PubChem CID89407431
Molecular FormulaC6H8F3NO3
Molecular Weight199.13 g/mol
Exact Mass199.05
IUPAC Name3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylic acid
SMILESC1C(CN1C(=O)O)OCC(F)(F)F
InChIInChI=1S/C6H8F3NO3/c7-6(8,9)3-13-4-1-10(2-4)5(11)12/h4H,1-3H2,(H,11,12)
InChIKeyLSAMFGLJEHFWGE-UHFFFAOYSA-N
XLogP0.60
TPSA49.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity200

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.13
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(Difluoromethyl)morpholine-4-carboxylic acid
CID 68849173
3-(1,1,1,3,3,3-Hexafluoropropan-2-yloxy)azetidine-1-carboxylic acid
CID 87462257
3-(2,2-Difluoroethoxy)azetidine-1-carboxylic acid
CID 118510254
Propan-2-yl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate
CID 123161717
3-(2-Fluoroethoxy)azetidine-1-carboxylic acid
CID 142766696
3-(Trifluoromethoxy)azetidine-1-carboxylic acid
CID 146453205
3-(Difluoromethoxy)azetidine-1-carboxylic acid
CID 154490832
(2S)-2-(difluoromethyl)morpholine-4-carboxylic acid
CID 175410404
2-(Trifluoromethyl)morpholine-4-carboxylic acid
CID 175931336
(1-Acetylazetidin-3-yl) 2,2,2-trifluoroacetate
CID 86235977
3-(Difluoromethoxy)azetidine-1-carboxylate
CID 154490831
Sodium;hydride;2-methylpropane;3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylic acid
CID 158091035

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-Trifluoroethoxy)azetidine-1-carboxylic acid?
The IUPAC name of 3-(2,2,2-Trifluoroethoxy)azetidine-1-carboxylic acid (CID 89407431) is 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylic acid.
What is the SMILES notation for 3-(2,2,2-Trifluoroethoxy)azetidine-1-carboxylic acid?
The canonical SMILES for 3-(2,2,2-Trifluoroethoxy)azetidine-1-carboxylic acid is C1C(CN1C(=O)O)OCC(F)(F)F.
What is the InChIKey of 3-(2,2,2-Trifluoroethoxy)azetidine-1-carboxylic acid?
The InChIKey is LSAMFGLJEHFWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO3/c7-6(8,9)3-13-4-1-10(2-4)5(11)12/h4H,1-3H2,(H,11,12).
What are the key properties of 3-(2,2,2-Trifluoroethoxy)azetidine-1-carboxylic acid?
3-(2,2,2-Trifluoroethoxy)azetidine-1-carboxylic acid has a molecular weight of 199.13 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-Trifluoroethoxy)azetidine-1-carboxylic acid is sourced from PubChem (CID 89407431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).