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

C13H14F3NO3 — CID 102657954

IUPAC2-[3-methyl-1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C13H14F3NO3/c1-12(20-6-11(18)19)7-17(8-12)10-4-2-9(3-5-10)13(14,15)16/h2-5H,6-8H2,1H3,(H,18,19)
InChIKeyNDWKMCVIBBRYCX-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.39
Rot. Bonds4

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

2-[3-methyl-1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]oxyacetic acid (PubChem CID 102657954) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is 2-[3-methyl-1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-methyl-1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]oxyacetic acid
PubChem CID102657954
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name2-[3-methyl-1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C13H14F3NO3/c1-12(20-6-11(18)19)7-17(8-12)10-4-2-9(3-5-10)13(14,15)16/h2-5H,6-8H2,1H3,(H,18,19)
InChIKeyNDWKMCVIBBRYCX-UHFFFAOYSA-N
XLogP2.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methyl-1-pyridin-4-ylazetidin-3-yl)oxyacetic acid
CID 102658118
2-[3-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]oxyacetic acid
CID 102658024
2-[3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]oxyacetic acid
CID 102657962
2-[3-methyl-1-(trifluoromethylsulfonyl)azetidin-3-yl]oxyacetic acid
CID 102657711
(2R)-1-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylic acid
CID 135081163
3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pentanoic acid
CID 6736534
2-[3-methyl-1-(4,4,4-trifluorobutylcarbamoyl)azetidin-3-yl]oxyacetic acid
CID 102659066
2-[1-(4-chloro-1,3-thiazol-2-yl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657927
ethane;1-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propan-2-one
CID 142379007
2-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]acetic acid
CID 62823600
2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetic acid
CID 6736505
2-[1-(4-bromobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657591

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[3-methyl-1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]oxyacetic acid (CID 102657954) is 2-[3-methyl-1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-methyl-1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[3-methyl-1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 2-[3-methyl-1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]oxyacetic acid?
The InChIKey is NDWKMCVIBBRYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-12(20-6-11(18)19)7-17(8-12)10-4-2-9(3-5-10)13(14,15)16/h2-5H,6-8H2,1H3,(H,18,19).
What are the key properties of 2-[3-methyl-1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]oxyacetic acid?
2-[3-methyl-1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]oxyacetic acid has a molecular weight of 289.25 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102657954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).