3-(4-chlorophenyl)azetidin-3-ol;2,2,2-trifluoroacetic acid

C11H11ClF3NO3 — CID 75481383

IUPAC3-(4-chlorophenyl)azetidin-3-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC1(c2ccc(Cl)cc2)CNC1
InChIInChI=1S/C9H10ClNO.C2HF3O2/c10-8-3-1-7(2-4-8)9(12)5-11-6-9;3-2(4,5)1(6)7/h1-4,11-12H,5-6H2;(H,6,7)
InChIKeyIVYYBYPAYNTWFO-UHFFFAOYSA-N
MW297.66 g/mol
LogP1.76
Rot. Bonds1

About 3-(4-chlorophenyl)azetidin-3-ol;2,2,2-trifluoroacetic acid

3-(4-chlorophenyl)azetidin-3-ol;2,2,2-trifluoroacetic acid (PubChem CID 75481383) has the molecular formula C11H11ClF3NO3 and a molecular weight of 297.66 g/mol. Its IUPAC name is 3-(4-chlorophenyl)azetidin-3-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)azetidin-3-ol;2,2,2-trifluoroacetic acid
PubChem CID75481383
Molecular FormulaC11H11ClF3NO3
Molecular Weight297.66 g/mol
Exact Mass297.04
IUPAC Name3-(4-chlorophenyl)azetidin-3-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC1(c2ccc(Cl)cc2)CNC1
InChIInChI=1S/C9H10ClNO.C2HF3O2/c10-8-3-1-7(2-4-8)9(12)5-11-6-9;3-2(4,5)1(6)7/h1-4,11-12H,5-6H2;(H,6,7)
InChIKeyIVYYBYPAYNTWFO-UHFFFAOYSA-N
XLogP1.76
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.66
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)azetidin-3-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(4-chlorophenyl)azetidin-3-ol;2,2,2-trifluoroacetic acid (CID 75481383) is 3-(4-chlorophenyl)azetidin-3-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(4-chlorophenyl)azetidin-3-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(4-chlorophenyl)azetidin-3-ol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OC1(c2ccc(Cl)cc2)CNC1.
What is the InChIKey of 3-(4-chlorophenyl)azetidin-3-ol;2,2,2-trifluoroacetic acid?
The InChIKey is IVYYBYPAYNTWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO.C2HF3O2/c10-8-3-1-7(2-4-8)9(12)5-11-6-9;3-2(4,5)1(6)7/h1-4,11-12H,5-6H2;(H,6,7).
What are the key properties of 3-(4-chlorophenyl)azetidin-3-ol;2,2,2-trifluoroacetic acid?
3-(4-chlorophenyl)azetidin-3-ol;2,2,2-trifluoroacetic acid has a molecular weight of 297.66 g/mol, XLogP of 1.76, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)azetidin-3-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 75481383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).