(3,4,5-trifluorophenyl)methyl azetidine-2-carboxylate

C11H10F3NO2 — CID 162771701

IUPAC(3,4,5-trifluorophenyl)methyl azetidine-2-carboxylate
SMILESO=C(OCc1cc(F)c(F)c(F)c1)C1CCN1
InChIInChI=1S/C11H10F3NO2/c12-7-3-6(4-8(13)10(7)14)5-17-11(16)9-1-2-15-9/h3-4,9,15H,1-2,5H2
InChIKeyPVASVKNXLOWQJT-UHFFFAOYSA-N
MW245.20 g/mol
LogP1.51
Rot. Bonds3

About (3,4,5-trifluorophenyl)methyl azetidine-2-carboxylate

(3,4,5-trifluorophenyl)methyl azetidine-2-carboxylate (PubChem CID 162771701) has the molecular formula C11H10F3NO2 and a molecular weight of 245.20 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl)methyl azetidine-2-carboxylate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl)methyl azetidine-2-carboxylate
PubChem CID162771701
Molecular FormulaC11H10F3NO2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Name(3,4,5-trifluorophenyl)methyl azetidine-2-carboxylate
SMILESO=C(OCc1cc(F)c(F)c(F)c1)C1CCN1
InChIInChI=1S/C11H10F3NO2/c12-7-3-6(4-8(13)10(7)14)5-17-11(16)9-1-2-15-9/h3-4,9,15H,1-2,5H2
InChIKeyPVASVKNXLOWQJT-UHFFFAOYSA-N
XLogP1.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (3,4,5-trifluorophenyl)methyl azetidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl)methyl azetidine-2-carboxylate?
The IUPAC name of (3,4,5-trifluorophenyl)methyl azetidine-2-carboxylate (CID 162771701) is (3,4,5-trifluorophenyl)methyl azetidine-2-carboxylate.
What is the SMILES notation for (3,4,5-trifluorophenyl)methyl azetidine-2-carboxylate?
The canonical SMILES for (3,4,5-trifluorophenyl)methyl azetidine-2-carboxylate is O=C(OCc1cc(F)c(F)c(F)c1)C1CCN1.
What is the InChIKey of (3,4,5-trifluorophenyl)methyl azetidine-2-carboxylate?
The InChIKey is PVASVKNXLOWQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO2/c12-7-3-6(4-8(13)10(7)14)5-17-11(16)9-1-2-15-9/h3-4,9,15H,1-2,5H2.
What are the key properties of (3,4,5-trifluorophenyl)methyl azetidine-2-carboxylate?
(3,4,5-trifluorophenyl)methyl azetidine-2-carboxylate has a molecular weight of 245.20 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorophenyl)methyl azetidine-2-carboxylate is sourced from PubChem (CID 162771701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).