2-[2,4-dimethyl-1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetic acid

C13H15F3N2O2 — CID 171808705

IUPAC2-[2,4-dimethyl-1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetic acid
SMILESCC1C(CC(=O)O)C(C)N1c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O2/c1-7-10(6-12(19)20)8(2)18(7)9-3-4-17-11(5-9)13(14,15)16/h3-5,7-8,10H,6H2,1-2H3,(H,19,20)
InChIKeyBTGXMCDOKLPHBZ-UHFFFAOYSA-N
MW288.27 g/mol
LogP2.79
Rot. Bonds3

About 2-[2,4-dimethyl-1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetic acid

2-[2,4-dimethyl-1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetic acid (PubChem CID 171808705) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is 2-[2,4-dimethyl-1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2,4-dimethyl-1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetic acid
PubChem CID171808705
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Name2-[2,4-dimethyl-1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetic acid
SMILESCC1C(CC(=O)O)C(C)N1c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O2/c1-7-10(6-12(19)20)8(2)18(7)9-3-4-17-11(5-9)13(14,15)16/h3-5,7-8,10H,6H2,1-2H3,(H,19,20)
InChIKeyBTGXMCDOKLPHBZ-UHFFFAOYSA-N
XLogP2.79
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dimethyl-1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[2,4-dimethyl-1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetic acid (CID 171808705) is 2-[2,4-dimethyl-1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[2,4-dimethyl-1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[2,4-dimethyl-1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetic acid is CC1C(CC(=O)O)C(C)N1c1ccnc(C(F)(F)F)c1.
What is the InChIKey of 2-[2,4-dimethyl-1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetic acid?
The InChIKey is BTGXMCDOKLPHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2/c1-7-10(6-12(19)20)8(2)18(7)9-3-4-17-11(5-9)13(14,15)16/h3-5,7-8,10H,6H2,1-2H3,(H,19,20).
What are the key properties of 2-[2,4-dimethyl-1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetic acid?
2-[2,4-dimethyl-1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetic acid has a molecular weight of 288.27 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dimethyl-1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 171808705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).