(2R,3S)-2-methyl-3-[3-(trifluoromethyl)phenoxy]azetidine;oxalic acid

C13H14F3NO5 — CID 67885896

IUPAC(2R,3S)-2-methyl-3-[3-(trifluoromethyl)phenoxy]azetidine;oxalic acid
SMILESC[C@H]1NC[C@@H]1Oc1cccc(C(F)(F)F)c1.O=C(O)C(=O)O
InChIInChI=1S/C11H12F3NO.C2H2O4/c1-7-10(6-15-7)16-9-4-2-3-8(5-9)11(12,13)14;3-1(4)2(5)6/h2-5,7,10,15H,6H2,1H3;(H,3,4)(H,5,6)/t7-,10+;/m1./s1
InChIKeyGFXNKSBVXOYJNM-QJVKKXMWSA-N
MW321.25 g/mol
LogP1.60
Rot. Bonds2

About (2R,3S)-2-methyl-3-[3-(trifluoromethyl)phenoxy]azetidine;oxalic acid

(2R,3S)-2-methyl-3-[3-(trifluoromethyl)phenoxy]azetidine;oxalic acid (PubChem CID 67885896) has the molecular formula C13H14F3NO5 and a molecular weight of 321.25 g/mol. Its IUPAC name is (2R,3S)-2-methyl-3-[3-(trifluoromethyl)phenoxy]azetidine;oxalic acid.

Molecular Properties

Compound Name(2R,3S)-2-methyl-3-[3-(trifluoromethyl)phenoxy]azetidine;oxalic acid
PubChem CID67885896
Molecular FormulaC13H14F3NO5
Molecular Weight321.25 g/mol
Exact Mass321.08
IUPAC Name(2R,3S)-2-methyl-3-[3-(trifluoromethyl)phenoxy]azetidine;oxalic acid
SMILESC[C@H]1NC[C@@H]1Oc1cccc(C(F)(F)F)c1.O=C(O)C(=O)O
InChIInChI=1S/C11H12F3NO.C2H2O4/c1-7-10(6-15-7)16-9-4-2-3-8(5-9)11(12,13)14;3-1(4)2(5)6/h2-5,7,10,15H,6H2,1H3;(H,3,4)(H,5,6)/t7-,10+;/m1./s1
InChIKeyGFXNKSBVXOYJNM-QJVKKXMWSA-N
XLogP1.60
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoroacetic acid;3-[3-(trifluoromethyl)phenoxy]azetidine
CID 130472690
4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol
CID 13320255
(3R,4R)-1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol;oxalic acid
CID 70454092
1-(3-bromo-2-methoxycyclobutyl)oxy-3-(trifluoromethyl)benzene
CID 104673925
1-cyclobutyloxy-3-(trifluoromethyl)benzene
CID 124519367
2-amino-1-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]ethanone
CID 67479763
(2R,3R)-2-methyl-N-prop-2-enyl-3-[3-(trifluoromethyl)phenoxy]azetidine-1-carboxamide
CID 15053358
[4-methyl-2-[3-(trifluoromethyl)phenoxy]cyclohexyl]methanamine
CID 43294072
6-[3-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 158356858
2-amino-1-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone
CID 66591548
1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol
CID 13320253
2,2-dimethyl-3-[3-(trifluoromethyl)phenoxy]cyclobutan-1-one
CID 66367223

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-methyl-3-[3-(trifluoromethyl)phenoxy]azetidine;oxalic acid?
The IUPAC name of (2R,3S)-2-methyl-3-[3-(trifluoromethyl)phenoxy]azetidine;oxalic acid (CID 67885896) is (2R,3S)-2-methyl-3-[3-(trifluoromethyl)phenoxy]azetidine;oxalic acid.
What is the SMILES notation for (2R,3S)-2-methyl-3-[3-(trifluoromethyl)phenoxy]azetidine;oxalic acid?
The canonical SMILES for (2R,3S)-2-methyl-3-[3-(trifluoromethyl)phenoxy]azetidine;oxalic acid is C[C@H]1NC[C@@H]1Oc1cccc(C(F)(F)F)c1.O=C(O)C(=O)O.
What is the InChIKey of (2R,3S)-2-methyl-3-[3-(trifluoromethyl)phenoxy]azetidine;oxalic acid?
The InChIKey is GFXNKSBVXOYJNM-QJVKKXMWSA-N. The full InChI is InChI=1S/C11H12F3NO.C2H2O4/c1-7-10(6-15-7)16-9-4-2-3-8(5-9)11(12,13)14;3-1(4)2(5)6/h2-5,7,10,15H,6H2,1H3;(H,3,4)(H,5,6)/t7-,10+;/m1./s1.
What are the key properties of (2R,3S)-2-methyl-3-[3-(trifluoromethyl)phenoxy]azetidine;oxalic acid?
(2R,3S)-2-methyl-3-[3-(trifluoromethyl)phenoxy]azetidine;oxalic acid has a molecular weight of 321.25 g/mol, XLogP of 1.60, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-3-[3-(trifluoromethyl)phenoxy]azetidine;oxalic acid is sourced from PubChem (CID 67885896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).