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

C16H13F3N2O2 — CID 118331374

IUPAC1-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2cccc(-c3ccnc(C(F)(F)F)c3)c2)C1
InChIInChI=1S/C16H13F3N2O2/c17-16(18,19)14-7-11(4-5-20-14)10-2-1-3-13(6-10)21-8-12(9-21)15(22)23/h1-7,12H,8-9H2,(H,22,23)
InChIKeySCDFSAUPIJUBGP-UHFFFAOYSA-N
MW322.29 g/mol
LogP3.29
Rot. Bonds3

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

1-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]azetidine-3-carboxylic acid (PubChem CID 118331374) has the molecular formula C16H13F3N2O2 and a molecular weight of 322.29 g/mol. Its IUPAC name is 1-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]azetidine-3-carboxylic acid
PubChem CID118331374
Molecular FormulaC16H13F3N2O2
Molecular Weight322.29 g/mol
Exact Mass322.09
IUPAC Name1-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2cccc(-c3ccnc(C(F)(F)F)c3)c2)C1
InChIInChI=1S/C16H13F3N2O2/c17-16(18,19)14-7-11(4-5-20-14)10-2-1-3-13(6-10)21-8-12(9-21)15(22)23/h1-7,12H,8-9H2,(H,22,23)
InChIKeySCDFSAUPIJUBGP-UHFFFAOYSA-N
XLogP3.29
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]azetidine-3-carboxylic acid (CID 118331374) is 1-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]azetidine-3-carboxylic acid is O=C(O)C1CN(c2cccc(-c3ccnc(C(F)(F)F)c3)c2)C1.
What is the InChIKey of 1-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]azetidine-3-carboxylic acid?
The InChIKey is SCDFSAUPIJUBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O2/c17-16(18,19)14-7-11(4-5-20-14)10-2-1-3-13(6-10)21-8-12(9-21)15(22)23/h1-7,12H,8-9H2,(H,22,23).
What are the key properties of 1-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]azetidine-3-carboxylic acid?
1-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]azetidine-3-carboxylic acid has a molecular weight of 322.29 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118331374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).