3,3-difluoro-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid

C6H4F5NO3 — CID 167742508

IUPAC3,3-difluoro-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid
SMILESO=C(O)C1N(C(=O)C(F)(F)F)CC1(F)F
InChIInChI=1S/C6H4F5NO3/c7-5(8)1-12(2(5)3(13)14)4(15)6(9,10)11/h2H,1H2,(H,13,14)
InChIKeyXSRJZYDWMPOKLJ-UHFFFAOYSA-N
MW233.09 g/mol
LogP0.48
Rot. Bonds1

About 3,3-difluoro-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid

3,3-difluoro-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid (PubChem CID 167742508) has the molecular formula C6H4F5NO3 and a molecular weight of 233.09 g/mol. Its IUPAC name is 3,3-difluoro-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid.

Molecular Properties

Compound Name3,3-difluoro-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid
PubChem CID167742508
Molecular FormulaC6H4F5NO3
Molecular Weight233.09 g/mol
Exact Mass233.01
IUPAC Name3,3-difluoro-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid
SMILESO=C(O)C1N(C(=O)C(F)(F)F)CC1(F)F
InChIInChI=1S/C6H4F5NO3/c7-5(8)1-12(2(5)3(13)14)4(15)6(9,10)11/h2H,1H2,(H,13,14)
InChIKeyXSRJZYDWMPOKLJ-UHFFFAOYSA-N
XLogP0.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.09
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5S)-6-(2,2,2-trifluoroacetyl)-1,2,6-triazaspiro[2.4]hept-1-ene-5-carboxylic acid
CID 166000778
(2R)-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid
CID 45080923
(2R,4R)-4-hydroxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid
CID 79000770
1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 87975279
3-cyclobutyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid
CID 167732428
5-hydroxy-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid
CID 87217284
2,2,2-trifluoro-1-(2,5,5-trimethylpiperidin-1-yl)ethanone
CID 101411695
(2R,3S)-2-methyl-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylic acid
CID 175654063
2,2,2-trifluoro-1-[(2R)-2-methylazetidin-1-yl]ethanone
CID 171796784
(2R,4S)-4-methoxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid
CID 93310397
1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylic acid
CID 4552138
2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]acetic acid
CID 61372651

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid?
The IUPAC name of 3,3-difluoro-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid (CID 167742508) is 3,3-difluoro-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid.
What is the SMILES notation for 3,3-difluoro-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid?
The canonical SMILES for 3,3-difluoro-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid is O=C(O)C1N(C(=O)C(F)(F)F)CC1(F)F.
What is the InChIKey of 3,3-difluoro-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid?
The InChIKey is XSRJZYDWMPOKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F5NO3/c7-5(8)1-12(2(5)3(13)14)4(15)6(9,10)11/h2H,1H2,(H,13,14).
What are the key properties of 3,3-difluoro-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid?
3,3-difluoro-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid has a molecular weight of 233.09 g/mol, XLogP of 0.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid is sourced from PubChem (CID 167742508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).