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

C21H22F3NO3 — CID 70963808

IUPAC1-[[4-(3-phenylpropoxy)-3-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(OCCCc3ccccc3)c(C(F)(F)F)c2)C1
InChIInChI=1S/C21H22F3NO3/c22-21(23,24)18-11-16(12-25-13-17(14-25)20(26)27)8-9-19(18)28-10-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-9,11,17H,4,7,10,12-14H2,(H,26,27)
InChIKeyHQJPRRDIKNZZPH-UHFFFAOYSA-N
MW393.41 g/mol
LogP4.23
Rot. Bonds8

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

1-[[4-(3-phenylpropoxy)-3-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 70963808) has the molecular formula C21H22F3NO3 and a molecular weight of 393.41 g/mol. Its IUPAC name is 1-[[4-(3-phenylpropoxy)-3-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(3-phenylpropoxy)-3-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID70963808
Molecular FormulaC21H22F3NO3
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC Name1-[[4-(3-phenylpropoxy)-3-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(OCCCc3ccccc3)c(C(F)(F)F)c2)C1
InChIInChI=1S/C21H22F3NO3/c22-21(23,24)18-11-16(12-25-13-17(14-25)20(26)27)8-9-19(18)28-10-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-9,11,17H,4,7,10,12-14H2,(H,26,27)
InChIKeyHQJPRRDIKNZZPH-UHFFFAOYSA-N
XLogP4.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-phenylpropoxy)-3-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(3-phenylpropoxy)-3-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid (CID 70963808) is 1-[[4-(3-phenylpropoxy)-3-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(3-phenylpropoxy)-3-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(3-phenylpropoxy)-3-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(OCCCc3ccccc3)c(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[[4-(3-phenylpropoxy)-3-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is HQJPRRDIKNZZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO3/c22-21(23,24)18-11-16(12-25-13-17(14-25)20(26)27)8-9-19(18)28-10-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-9,11,17H,4,7,10,12-14H2,(H,26,27).
What are the key properties of 1-[[4-(3-phenylpropoxy)-3-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-(3-phenylpropoxy)-3-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 393.41 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-phenylpropoxy)-3-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 70963808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).