3-(4-methylphenyl)azetidine;2,2,2-trifluoroacetic acid

C12H14F3NO2 — CID 155819917

IUPAC3-(4-methylphenyl)azetidine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C2CNC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H13N.C2HF3O2/c1-8-2-4-9(5-3-8)10-6-11-7-10;3-2(4,5)1(6)7/h2-5,10-11H,6-7H2,1H3;(H,6,7)
InChIKeyZNWWOUTVNMXKPI-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.32
Rot. Bonds1

About 3-(4-methylphenyl)azetidine;2,2,2-trifluoroacetic acid

3-(4-methylphenyl)azetidine;2,2,2-trifluoroacetic acid (PubChem CID 155819917) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is 3-(4-methylphenyl)azetidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(4-methylphenyl)azetidine;2,2,2-trifluoroacetic acid
PubChem CID155819917
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name3-(4-methylphenyl)azetidine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C2CNC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H13N.C2HF3O2/c1-8-2-4-9(5-3-8)10-6-11-7-10;3-2(4,5)1(6)7/h2-5,10-11H,6-7H2,1H3;(H,6,7)
InChIKeyZNWWOUTVNMXKPI-UHFFFAOYSA-N
XLogP2.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)azetidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(4-methylphenyl)azetidine;2,2,2-trifluoroacetic acid (CID 155819917) is 3-(4-methylphenyl)azetidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(4-methylphenyl)azetidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(4-methylphenyl)azetidine;2,2,2-trifluoroacetic acid is Cc1ccc(C2CNC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(4-methylphenyl)azetidine;2,2,2-trifluoroacetic acid?
The InChIKey is ZNWWOUTVNMXKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N.C2HF3O2/c1-8-2-4-9(5-3-8)10-6-11-7-10;3-2(4,5)1(6)7/h2-5,10-11H,6-7H2,1H3;(H,6,7).
What are the key properties of 3-(4-methylphenyl)azetidine;2,2,2-trifluoroacetic acid?
3-(4-methylphenyl)azetidine;2,2,2-trifluoroacetic acid has a molecular weight of 261.24 g/mol, XLogP of 2.32, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)azetidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155819917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).