1-[[4-(5,5,5-trifluoropentoxy)phenyl]methyl]azetidine-3-carboxylic acid

C16H20F3NO3 — CID 176929830

IUPAC1-[[4-(5,5,5-trifluoropentoxy)phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(OCCCCC(F)(F)F)cc2)C1
InChIInChI=1S/C16H20F3NO3/c17-16(18,19)7-1-2-8-23-14-5-3-12(4-6-14)9-20-10-13(11-20)15(21)22/h3-6,13H,1-2,7-11H2,(H,21,22)
InChIKeyLYONNBBGTZIKIC-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.31
Rot. Bonds8

About 1-[[4-(5,5,5-trifluoropentoxy)phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-(5,5,5-trifluoropentoxy)phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 176929830) has the molecular formula C16H20F3NO3 and a molecular weight of 331.33 g/mol. Its IUPAC name is 1-[[4-(5,5,5-trifluoropentoxy)phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(5,5,5-trifluoropentoxy)phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID176929830
Molecular FormulaC16H20F3NO3
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Name1-[[4-(5,5,5-trifluoropentoxy)phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(OCCCCC(F)(F)F)cc2)C1
InChIInChI=1S/C16H20F3NO3/c17-16(18,19)7-1-2-8-23-14-5-3-12(4-6-14)9-20-10-13(11-20)15(21)22/h3-6,13H,1-2,7-11H2,(H,21,22)
InChIKeyLYONNBBGTZIKIC-UHFFFAOYSA-N
XLogP3.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.31
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-(5,5,5-trifluoropentoxy)phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(5,5,5-trifluoropentoxy)phenyl]methyl]azetidine-3-carboxylic acid (CID 176929830) is 1-[[4-(5,5,5-trifluoropentoxy)phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(5,5,5-trifluoropentoxy)phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(5,5,5-trifluoropentoxy)phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(OCCCCC(F)(F)F)cc2)C1.
What is the InChIKey of 1-[[4-(5,5,5-trifluoropentoxy)phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is LYONNBBGTZIKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO3/c17-16(18,19)7-1-2-8-23-14-5-3-12(4-6-14)9-20-10-13(11-20)15(21)22/h3-6,13H,1-2,7-11H2,(H,21,22).
What are the key properties of 1-[[4-(5,5,5-trifluoropentoxy)phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-(5,5,5-trifluoropentoxy)phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 331.33 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(5,5,5-trifluoropentoxy)phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 176929830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).