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

C6H8F3NO2 — CID 175559340

IUPAC1-(1,2,2-trifluoroethyl)azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C(F)C(F)F)C1
InChIInChI=1S/C6H8F3NO2/c7-4(8)5(9)10-1-3(2-10)6(11)12/h3-5H,1-2H2,(H,11,12)
InChIKeyOYEXDTHWPVEFBL-UHFFFAOYSA-N
MW183.13 g/mol
LogP0.56
Rot. Bonds3

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

1-(1,2,2-trifluoroethyl)azetidine-3-carboxylic acid (PubChem CID 175559340) has the molecular formula C6H8F3NO2 and a molecular weight of 183.13 g/mol. Its IUPAC name is 1-(1,2,2-trifluoroethyl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,2,2-trifluoroethyl)azetidine-3-carboxylic acid
PubChem CID175559340
Molecular FormulaC6H8F3NO2
Molecular Weight183.13 g/mol
Exact Mass183.05
IUPAC Name1-(1,2,2-trifluoroethyl)azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C(F)C(F)F)C1
InChIInChI=1S/C6H8F3NO2/c7-4(8)5(9)10-1-3(2-10)6(11)12/h3-5H,1-2H2,(H,11,12)
InChIKeyOYEXDTHWPVEFBL-UHFFFAOYSA-N
XLogP0.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.13
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-Methylazetidine-3-carboxylic acid
CID 20653078
1-(2,2,2-Trifluoroacetyl)-3-azetidinecarboxylic acid
CID 21076132
1-(2-Methylpropyl)azetidine-3-carboxylic acid
CID 21935217
1-(2,2,2-Trifluoroethyl)azetidine-3-carboxylic acid
CID 64260693
Potassium 1-(2,2-difluoroethyl)azetidine-3-carboxylate
CID 86775711
Sodium 1-(2-fluoroethyl)azetidine-3-carboxylate
CID 134498595
Lithium(1+) 1-(2,2-difluoroethyl)azetidine-3-carboxylate
CID 170912962
2-[(Diethylamino)methyl]-3,3,3-trifluoropropanoic acid
CID 13637580
3-[Methyl(2,2,2-trifluoroethyl)amino]propanoic acid
CID 60892343
1-(2,2-Difluoroethyl)azetidine-3-carboxylic acid
CID 64258950
1-(3,3,3-Trifluoropropyl)azetidine-3-carboxylic acid
CID 64566941
3-Fluoro-1-methylazetidine-3-carboxylic acid
CID 67111588

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,2-trifluoroethyl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(1,2,2-trifluoroethyl)azetidine-3-carboxylic acid (CID 175559340) is 1-(1,2,2-trifluoroethyl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,2,2-trifluoroethyl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(1,2,2-trifluoroethyl)azetidine-3-carboxylic acid is O=C(O)C1CN(C(F)C(F)F)C1.
What is the InChIKey of 1-(1,2,2-trifluoroethyl)azetidine-3-carboxylic acid?
The InChIKey is OYEXDTHWPVEFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO2/c7-4(8)5(9)10-1-3(2-10)6(11)12/h3-5H,1-2H2,(H,11,12).
What are the key properties of 1-(1,2,2-trifluoroethyl)azetidine-3-carboxylic acid?
1-(1,2,2-trifluoroethyl)azetidine-3-carboxylic acid has a molecular weight of 183.13 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,2-trifluoroethyl)azetidine-3-carboxylic acid is sourced from PubChem (CID 175559340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).