[(2R,4R)-4-(hydroxymethyl)azetidin-2-yl]methanol;2,2,2-trifluoroacetic acid

C7H12F3NO4 — CID 178190276

IUPAC[(2R,4R)-4-(hydroxymethyl)azetidin-2-yl]methanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC[C@H]1C[C@H](CO)N1
InChIInChI=1S/C5H11NO2.C2HF3O2/c7-2-4-1-5(3-8)6-4;3-2(4,5)1(6)7/h4-8H,1-3H2;(H,6,7)/t4-,5-;/m1./s1
InChIKeySRJAMBMVJQWMLZ-TYSVMGFPSA-N
MW231.17 g/mol
LogP-0.67
Rot. Bonds2

About [(2R,4R)-4-(hydroxymethyl)azetidin-2-yl]methanol;2,2,2-trifluoroacetic acid

[(2R,4R)-4-(hydroxymethyl)azetidin-2-yl]methanol;2,2,2-trifluoroacetic acid (PubChem CID 178190276) has the molecular formula C7H12F3NO4 and a molecular weight of 231.17 g/mol. Its IUPAC name is [(2R,4R)-4-(hydroxymethyl)azetidin-2-yl]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2R,4R)-4-(hydroxymethyl)azetidin-2-yl]methanol;2,2,2-trifluoroacetic acid
PubChem CID178190276
Molecular FormulaC7H12F3NO4
Molecular Weight231.17 g/mol
Exact Mass231.07
IUPAC Name[(2R,4R)-4-(hydroxymethyl)azetidin-2-yl]methanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC[C@H]1C[C@H](CO)N1
InChIInChI=1S/C5H11NO2.C2HF3O2/c7-2-4-1-5(3-8)6-4;3-2(4,5)1(6)7/h4-8H,1-3H2;(H,6,7)/t4-,5-;/m1./s1
InChIKeySRJAMBMVJQWMLZ-TYSVMGFPSA-N
XLogP-0.67
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-4-(hydroxymethyl)azetidin-2-yl]methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2R,4R)-4-(hydroxymethyl)azetidin-2-yl]methanol;2,2,2-trifluoroacetic acid (CID 178190276) is [(2R,4R)-4-(hydroxymethyl)azetidin-2-yl]methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2R,4R)-4-(hydroxymethyl)azetidin-2-yl]methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2R,4R)-4-(hydroxymethyl)azetidin-2-yl]methanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OC[C@H]1C[C@H](CO)N1.
What is the InChIKey of [(2R,4R)-4-(hydroxymethyl)azetidin-2-yl]methanol;2,2,2-trifluoroacetic acid?
The InChIKey is SRJAMBMVJQWMLZ-TYSVMGFPSA-N. The full InChI is InChI=1S/C5H11NO2.C2HF3O2/c7-2-4-1-5(3-8)6-4;3-2(4,5)1(6)7/h4-8H,1-3H2;(H,6,7)/t4-,5-;/m1./s1.
What are the key properties of [(2R,4R)-4-(hydroxymethyl)azetidin-2-yl]methanol;2,2,2-trifluoroacetic acid?
[(2R,4R)-4-(hydroxymethyl)azetidin-2-yl]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 231.17 g/mol, XLogP of -0.67, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-4-(hydroxymethyl)azetidin-2-yl]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 178190276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).