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

C6H6F3NO3 — CID 21076132

IUPAC1-(2,2,2-trifluoroacetyl)azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C6H6F3NO3/c7-6(8,9)5(13)10-1-3(2-10)4(11)12/h3H,1-2H2,(H,11,12)
InChIKeyFMPNGUOKMPVJQV-UHFFFAOYSA-N
MW197.11 g/mol
LogP0.09
Rot. Bonds1

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

1-(2,2,2-trifluoroacetyl)azetidine-3-carboxylic acid (PubChem CID 21076132) has the molecular formula C6H6F3NO3 and a molecular weight of 197.11 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroacetyl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,2,2-trifluoroacetyl)azetidine-3-carboxylic acid
PubChem CID21076132
Molecular FormulaC6H6F3NO3
Molecular Weight197.11 g/mol
Exact Mass197.03
IUPAC Name1-(2,2,2-trifluoroacetyl)azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C6H6F3NO3/c7-6(8,9)5(13)10-1-3(2-10)4(11)12/h3H,1-2H2,(H,11,12)
InChIKeyFMPNGUOKMPVJQV-UHFFFAOYSA-N
XLogP0.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.11
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Acetylazetidine-3-carboxylic acid
CID 13374357
1-(2,2,2-Trifluoroethyl)azetidine-3-carboxylic acid
CID 64260693
3-(2,2,2-trifluoro-N-methylacetamido)propanoic acid
CID 61000945
1-(2,2-Difluoroethyl)azetidine-3-carboxylic acid
CID 64258950
1-(3,3,3-Trifluoropropyl)azetidine-3-carboxylic acid
CID 64566941
1-(1,2,2-Trifluoroethyl)azetidine-3-carboxylic acid
CID 175559340
1-(2,3,3-Trifluoropropyl)azetidine-3-carboxylic acid
CID 175567673
3-[Methyl(3,3,3-trifluoropropanoyl)amino]propanoic acid
CID 60988390
3-(N-ethyl-2,2,2-trifluoroacetamido)propanoic acid
CID 61006786
2-methyl-3-(2,2,2-trifluoro-N-methylacetamido)propanoic acid
CID 61599183
2-Methyl-3-[methyl(3,3,3-trifluoropropanoyl)amino]propanoic acid
CID 61600134
3-[Ethyl(3,3,3-trifluoropropanoyl)amino]-2-methylpropanoic acid
CID 62826468

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroacetyl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(2,2,2-trifluoroacetyl)azetidine-3-carboxylic acid (CID 21076132) is 1-(2,2,2-trifluoroacetyl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,2,2-trifluoroacetyl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(2,2,2-trifluoroacetyl)azetidine-3-carboxylic acid is O=C(O)C1CN(C(=O)C(F)(F)F)C1.
What is the InChIKey of 1-(2,2,2-trifluoroacetyl)azetidine-3-carboxylic acid?
The InChIKey is FMPNGUOKMPVJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3NO3/c7-6(8,9)5(13)10-1-3(2-10)4(11)12/h3H,1-2H2,(H,11,12).
What are the key properties of 1-(2,2,2-trifluoroacetyl)azetidine-3-carboxylic acid?
1-(2,2,2-trifluoroacetyl)azetidine-3-carboxylic acid has a molecular weight of 197.11 g/mol, XLogP of 0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroacetyl)azetidine-3-carboxylic acid is sourced from PubChem (CID 21076132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).