3-(2,2-difluoroethyl)azetidine-3-carboxylic acid

C6H9F2NO2 — CID 115012999

IUPAC3-(2,2-difluoroethyl)azetidine-3-carboxylic acid
SMILESO=C(O)C1(CC(F)F)CNC1
InChIInChI=1S/C6H9F2NO2/c7-4(8)1-6(5(10)11)2-9-3-6/h4,9H,1-3H2,(H,10,11)
InChIKeyKVDITABIXXQVGJ-UHFFFAOYSA-N
MW165.14 g/mol
LogP0.32
Rot. Bonds3

About 3-(2,2-difluoroethyl)azetidine-3-carboxylic acid

3-(2,2-difluoroethyl)azetidine-3-carboxylic acid (PubChem CID 115012999) has the molecular formula C6H9F2NO2 and a molecular weight of 165.14 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)azetidine-3-carboxylic acid
PubChem CID115012999
Molecular FormulaC6H9F2NO2
Molecular Weight165.14 g/mol
Exact Mass165.06
IUPAC Name3-(2,2-difluoroethyl)azetidine-3-carboxylic acid
SMILESO=C(O)C1(CC(F)F)CNC1
InChIInChI=1S/C6H9F2NO2/c7-4(8)1-6(5(10)11)2-9-3-6/h4,9H,1-3H2,(H,10,11)
InChIKeyKVDITABIXXQVGJ-UHFFFAOYSA-N
XLogP0.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.14
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(Fluoromethyl)azetidine-3-carboxylic acid
CID 68032229
3-(Trifluoromethyl)azetidine-3-carboxylic acid
CID 105433991
3-(Trifluoromethyl)azetidine-3-carboxylic acid hydrochloride
CID 118798165
3-(1-Fluoroethyl)azetidine-3-carboxylic acid
CID 105429000
3-(Difluoromethyl)azetidine-3-carboxylic acid
CID 105429493
3-(2-Fluoropropan-2-yl)azetidine-3-carboxylic acid
CID 105431553
3-(1,1-Difluoroethyl)azetidine-3-carboxylic acid
CID 105432551
3-(2,2-Difluoropropyl)azetidine-3-carboxylic acid
CID 115015301
3-(2,2-Difluoroethyl)-1-methylazetidine-3-carboxylic acid
CID 115015302
2-(Trifluoromethyl)azetidine-3-carboxylic acid
CID 119054910
(2S,3R)-2-(trifluoromethyl)azetidine-3-carboxylic acid
CID 129433450
(2S,3S)-2-(trifluoromethyl)azetidine-3-carboxylic acid
CID 129433451

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)azetidine-3-carboxylic acid?
The IUPAC name of 3-(2,2-difluoroethyl)azetidine-3-carboxylic acid (CID 115012999) is 3-(2,2-difluoroethyl)azetidine-3-carboxylic acid.
What is the SMILES notation for 3-(2,2-difluoroethyl)azetidine-3-carboxylic acid?
The canonical SMILES for 3-(2,2-difluoroethyl)azetidine-3-carboxylic acid is O=C(O)C1(CC(F)F)CNC1.
What is the InChIKey of 3-(2,2-difluoroethyl)azetidine-3-carboxylic acid?
The InChIKey is KVDITABIXXQVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO2/c7-4(8)1-6(5(10)11)2-9-3-6/h4,9H,1-3H2,(H,10,11).
What are the key properties of 3-(2,2-difluoroethyl)azetidine-3-carboxylic acid?
3-(2,2-difluoroethyl)azetidine-3-carboxylic acid has a molecular weight of 165.14 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)azetidine-3-carboxylic acid is sourced from PubChem (CID 115012999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).