1-[3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]phenyl]azetidine-3-carboxylic acid

C16H12ClF3N2O2 — CID 118331431

IUPAC1-[3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]phenyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2cccc(-c3cc(Cl)nc(C(F)(F)F)c3)c2)C1
InChIInChI=1S/C16H12ClF3N2O2/c17-14-6-10(5-13(21-14)16(18,19)20)9-2-1-3-12(4-9)22-7-11(8-22)15(23)24/h1-6,11H,7-8H2,(H,23,24)
InChIKeyKUWKYSJJRWEXSE-UHFFFAOYSA-N
MW356.73 g/mol
LogP3.94
Rot. Bonds3

About 1-[3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]phenyl]azetidine-3-carboxylic acid

1-[3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]phenyl]azetidine-3-carboxylic acid (PubChem CID 118331431) has the molecular formula C16H12ClF3N2O2 and a molecular weight of 356.73 g/mol. Its IUPAC name is 1-[3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]phenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]phenyl]azetidine-3-carboxylic acid
PubChem CID118331431
Molecular FormulaC16H12ClF3N2O2
Molecular Weight356.73 g/mol
Exact Mass356.05
IUPAC Name1-[3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]phenyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2cccc(-c3cc(Cl)nc(C(F)(F)F)c3)c2)C1
InChIInChI=1S/C16H12ClF3N2O2/c17-14-6-10(5-13(21-14)16(18,19)20)9-2-1-3-12(4-9)22-7-11(8-22)15(23)24/h1-6,11H,7-8H2,(H,23,24)
InChIKeyKUWKYSJJRWEXSE-UHFFFAOYSA-N
XLogP3.94
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.73
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]phenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]phenyl]azetidine-3-carboxylic acid (CID 118331431) is 1-[3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]phenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]phenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]phenyl]azetidine-3-carboxylic acid is O=C(O)C1CN(c2cccc(-c3cc(Cl)nc(C(F)(F)F)c3)c2)C1.
What is the InChIKey of 1-[3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]phenyl]azetidine-3-carboxylic acid?
The InChIKey is KUWKYSJJRWEXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O2/c17-14-6-10(5-13(21-14)16(18,19)20)9-2-1-3-12(4-9)22-7-11(8-22)15(23)24/h1-6,11H,7-8H2,(H,23,24).
What are the key properties of 1-[3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]phenyl]azetidine-3-carboxylic acid?
1-[3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]phenyl]azetidine-3-carboxylic acid has a molecular weight of 356.73 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118331431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).