2-[3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]oxyacetic acid

C11H12F3N3O3 — CID 102657962

IUPAC2-[3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C11H12F3N3O3/c1-10(20-4-8(18)19)5-17(6-10)9-15-3-2-7(16-9)11(12,13)14/h2-3H,4-6H2,1H3,(H,18,19)
InChIKeyXFIJHYHPRPNMEZ-UHFFFAOYSA-N
MW291.23 g/mol
LogP1.18
Rot. Bonds4

About 2-[3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]oxyacetic acid

2-[3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]oxyacetic acid (PubChem CID 102657962) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is 2-[3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]oxyacetic acid
PubChem CID102657962
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC Name2-[3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C11H12F3N3O3/c1-10(20-4-8(18)19)5-17(6-10)9-15-3-2-7(16-9)11(12,13)14/h2-3H,4-6H2,1H3,(H,18,19)
InChIKeyXFIJHYHPRPNMEZ-UHFFFAOYSA-N
XLogP1.18
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(4-ethoxypyrimidin-2-yl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657929
2-[3-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]oxyacetic acid
CID 102658024
2-[3-methyl-1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]oxyacetic acid
CID 102657954
3-ethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
CID 64586238
ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 155980463
2-(ethylamino)-2-(2-oxoethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 87799581
(3S,4S)-4-(trifluoromethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
CID 122064060
2,2,3-trimethyl-N-[[2-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]morpholin-2-yl]methyl]butanamide
CID 154784022
2-(4-methylsulfonylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine
CID 36615862
1-thiomorpholin-4-yl-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanone
CID 171993004
2,2-diethyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide
CID 133496926
methyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
CID 112731125

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]oxyacetic acid (CID 102657962) is 2-[3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(c2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of 2-[3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]oxyacetic acid?
The InChIKey is XFIJHYHPRPNMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3/c1-10(20-4-8(18)19)5-17(6-10)9-15-3-2-7(16-9)11(12,13)14/h2-3H,4-6H2,1H3,(H,18,19).
What are the key properties of 2-[3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]oxyacetic acid?
2-[3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]oxyacetic acid has a molecular weight of 291.23 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102657962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).