3-fluoro-3-[4-(trifluoromethyl)phenyl]azetidine-1-carboxylic acid

C11H9F4NO2 — CID 121318402

IUPAC3-fluoro-3-[4-(trifluoromethyl)phenyl]azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(F)(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C11H9F4NO2/c12-10(5-16(6-10)9(17)18)7-1-3-8(4-2-7)11(13,14)15/h1-4H,5-6H2,(H,17,18)
InChIKeyCJCIRMZVTFXCRU-UHFFFAOYSA-N
MW263.19 g/mol
LogP2.86
Rot. Bonds1

About 3-fluoro-3-[4-(trifluoromethyl)phenyl]azetidine-1-carboxylic acid

3-fluoro-3-[4-(trifluoromethyl)phenyl]azetidine-1-carboxylic acid (PubChem CID 121318402) has the molecular formula C11H9F4NO2 and a molecular weight of 263.19 g/mol. Its IUPAC name is 3-fluoro-3-[4-(trifluoromethyl)phenyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-3-[4-(trifluoromethyl)phenyl]azetidine-1-carboxylic acid
PubChem CID121318402
Molecular FormulaC11H9F4NO2
Molecular Weight263.19 g/mol
Exact Mass263.06
IUPAC Name3-fluoro-3-[4-(trifluoromethyl)phenyl]azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(F)(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C11H9F4NO2/c12-10(5-16(6-10)9(17)18)7-1-3-8(4-2-7)11(13,14)15/h1-4H,5-6H2,(H,17,18)
InChIKeyCJCIRMZVTFXCRU-UHFFFAOYSA-N
XLogP2.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.19
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-fluoro-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid
CID 127263565
3-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1,3-dicarboxylic acid
CID 91603586
6-(1-carboxy-3-fluoroazetidin-3-yl)pyridine-3-carboxylic acid
CID 142605962
4-[N-methyl-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
CID 146380644
tert-butyl 6-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 171093053
4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylic acid
CID 130454938
1-methyl-3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]urea
CID 110490845
(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 175135309
(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 131702366
2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 117194054
6-[3-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 158356858
tert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 139270563

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-[4-(trifluoromethyl)phenyl]azetidine-1-carboxylic acid?
The IUPAC name of 3-fluoro-3-[4-(trifluoromethyl)phenyl]azetidine-1-carboxylic acid (CID 121318402) is 3-fluoro-3-[4-(trifluoromethyl)phenyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-fluoro-3-[4-(trifluoromethyl)phenyl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-fluoro-3-[4-(trifluoromethyl)phenyl]azetidine-1-carboxylic acid is O=C(O)N1CC(F)(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 3-fluoro-3-[4-(trifluoromethyl)phenyl]azetidine-1-carboxylic acid?
The InChIKey is CJCIRMZVTFXCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4NO2/c12-10(5-16(6-10)9(17)18)7-1-3-8(4-2-7)11(13,14)15/h1-4H,5-6H2,(H,17,18).
What are the key properties of 3-fluoro-3-[4-(trifluoromethyl)phenyl]azetidine-1-carboxylic acid?
3-fluoro-3-[4-(trifluoromethyl)phenyl]azetidine-1-carboxylic acid has a molecular weight of 263.19 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-[4-(trifluoromethyl)phenyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 121318402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).