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

C16H22F3NO3 — CID 66988065

IUPAC3-butoxy-3-(2-methylphenyl)azetidine;2,2,2-trifluoroacetic acid
SMILESCCCCOC1(c2ccccc2C)CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21NO.C2HF3O2/c1-3-4-9-16-14(10-15-11-14)13-8-6-5-7-12(13)2;3-2(4,5)1(6)7/h5-8,15H,3-4,9-11H2,1-2H3;(H,6,7)
InChIKeyCBXSJELJTZCHNJ-UHFFFAOYSA-N
MW333.35 g/mol
LogP3.24
Rot. Bonds5

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

3-butoxy-3-(2-methylphenyl)azetidine;2,2,2-trifluoroacetic acid (PubChem CID 66988065) has the molecular formula C16H22F3NO3 and a molecular weight of 333.35 g/mol. Its IUPAC name is 3-butoxy-3-(2-methylphenyl)azetidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-butoxy-3-(2-methylphenyl)azetidine;2,2,2-trifluoroacetic acid
PubChem CID66988065
Molecular FormulaC16H22F3NO3
Molecular Weight333.35 g/mol
Exact Mass333.16
IUPAC Name3-butoxy-3-(2-methylphenyl)azetidine;2,2,2-trifluoroacetic acid
SMILESCCCCOC1(c2ccccc2C)CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21NO.C2HF3O2/c1-3-4-9-16-14(10-15-11-14)13-8-6-5-7-12(13)2;3-2(4,5)1(6)7/h5-8,15H,3-4,9-11H2,1-2H3;(H,6,7)
InChIKeyCBXSJELJTZCHNJ-UHFFFAOYSA-N
XLogP3.24
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-3-(2-methylphenyl)azetidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-butoxy-3-(2-methylphenyl)azetidine;2,2,2-trifluoroacetic acid (CID 66988065) is 3-butoxy-3-(2-methylphenyl)azetidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-butoxy-3-(2-methylphenyl)azetidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-butoxy-3-(2-methylphenyl)azetidine;2,2,2-trifluoroacetic acid is CCCCOC1(c2ccccc2C)CNC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-butoxy-3-(2-methylphenyl)azetidine;2,2,2-trifluoroacetic acid?
The InChIKey is CBXSJELJTZCHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO.C2HF3O2/c1-3-4-9-16-14(10-15-11-14)13-8-6-5-7-12(13)2;3-2(4,5)1(6)7/h5-8,15H,3-4,9-11H2,1-2H3;(H,6,7).
What are the key properties of 3-butoxy-3-(2-methylphenyl)azetidine;2,2,2-trifluoroacetic acid?
3-butoxy-3-(2-methylphenyl)azetidine;2,2,2-trifluoroacetic acid has a molecular weight of 333.35 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-3-(2-methylphenyl)azetidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66988065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).