1-[2-[4-(trifluoromethyl)phenyl]propyl]azetidine-3-carboxylic acid

C14H16F3NO2 — CID 122046781

IUPAC1-[2-[4-(trifluoromethyl)phenyl]propyl]azetidine-3-carboxylic acid
SMILESCC(CN1CC(C(=O)O)C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO2/c1-9(6-18-7-11(8-18)13(19)20)10-2-4-12(5-3-10)14(15,16)17/h2-5,9,11H,6-8H2,1H3,(H,19,20)
InChIKeyXKJQYNUDXZLMIL-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.83
Rot. Bonds4

About 1-[2-[4-(trifluoromethyl)phenyl]propyl]azetidine-3-carboxylic acid

1-[2-[4-(trifluoromethyl)phenyl]propyl]azetidine-3-carboxylic acid (PubChem CID 122046781) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is 1-[2-[4-(trifluoromethyl)phenyl]propyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-(trifluoromethyl)phenyl]propyl]azetidine-3-carboxylic acid
PubChem CID122046781
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name1-[2-[4-(trifluoromethyl)phenyl]propyl]azetidine-3-carboxylic acid
SMILESCC(CN1CC(C(=O)O)C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO2/c1-9(6-18-7-11(8-18)13(19)20)10-2-4-12(5-3-10)14(15,16)17/h2-5,9,11H,6-8H2,1H3,(H,19,20)
InChIKeyXKJQYNUDXZLMIL-UHFFFAOYSA-N
XLogP2.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[4-(trifluoromethyl)phenyl]propyl]piperidine-4-carboxylic acid
CID 122035694
3-methyl-1-[2-[4-(trifluoromethyl)phenyl]propyl]pyrrolidine-3-carboxylic acid
CID 122046240
(2R)-1-[2-[4-(trifluoromethyl)phenyl]propyl]pyrrolidine-2-carboxylic acid
CID 122038316
4-[3-[4-(trifluoromethyl)phenyl]butanoylamino]cyclohexane-1-carboxylic acid
CID 119230390
(3R)-1-[(2S)-2-phenylpropyl]pyrrolidine-3-carboxylic acid
CID 129413679
4-[3-[4-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid
CID 119240108
1-[(3S)-3-phenylbutyl]azetidine-3-carboxylic acid
CID 129371946
1-[(3R)-3-phenylbutyl]azetidine-3-carboxylic acid
CID 129371947
5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122121535
1-(4-methyl-2-phenylpentyl)azetidine-3-carboxylic acid
CID 122046799
1-[(2R)-1-bromopropan-2-yl]-4-(trifluoromethyl)benzene
CID 97006533
3-amino-4-methyl-6-[4-(trifluoromethyl)phenyl]heptanoic acid
CID 11174169

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(trifluoromethyl)phenyl]propyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[2-[4-(trifluoromethyl)phenyl]propyl]azetidine-3-carboxylic acid (CID 122046781) is 1-[2-[4-(trifluoromethyl)phenyl]propyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[4-(trifluoromethyl)phenyl]propyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[4-(trifluoromethyl)phenyl]propyl]azetidine-3-carboxylic acid is CC(CN1CC(C(=O)O)C1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[2-[4-(trifluoromethyl)phenyl]propyl]azetidine-3-carboxylic acid?
The InChIKey is XKJQYNUDXZLMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-9(6-18-7-11(8-18)13(19)20)10-2-4-12(5-3-10)14(15,16)17/h2-5,9,11H,6-8H2,1H3,(H,19,20).
What are the key properties of 1-[2-[4-(trifluoromethyl)phenyl]propyl]azetidine-3-carboxylic acid?
1-[2-[4-(trifluoromethyl)phenyl]propyl]azetidine-3-carboxylic acid has a molecular weight of 287.28 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(trifluoromethyl)phenyl]propyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 122046781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).