3-(2-methylphenyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine

C14H18F3NO — CID 79459583

IUPAC3-(2-methylphenyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine
SMILESCc1ccccc1C1(CCOCC(F)(F)F)CNC1
InChIInChI=1S/C14H18F3NO/c1-11-4-2-3-5-12(11)13(8-18-9-13)6-7-19-10-14(15,16)17/h2-5,18H,6-10H2,1H3
InChIKeyIPEQEVVDYMQIPJ-UHFFFAOYSA-N
MW273.30 g/mol
LogP2.81
Rot. Bonds5

About 3-(2-methylphenyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine

3-(2-methylphenyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine (PubChem CID 79459583) has the molecular formula C14H18F3NO and a molecular weight of 273.30 g/mol. Its IUPAC name is 3-(2-methylphenyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine.

Molecular Properties

Compound Name3-(2-methylphenyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine
PubChem CID79459583
Molecular FormulaC14H18F3NO
Molecular Weight273.30 g/mol
Exact Mass273.13
IUPAC Name3-(2-methylphenyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine
SMILESCc1ccccc1C1(CCOCC(F)(F)F)CNC1
InChIInChI=1S/C14H18F3NO/c1-11-4-2-3-5-12(11)13(8-18-9-13)6-7-19-10-14(15,16)17/h2-5,18H,6-10H2,1H3
InChIKeyIPEQEVVDYMQIPJ-UHFFFAOYSA-N
XLogP2.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2-methylphenyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine?
The IUPAC name of 3-(2-methylphenyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine (CID 79459583) is 3-(2-methylphenyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine.
What is the SMILES notation for 3-(2-methylphenyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine?
The canonical SMILES for 3-(2-methylphenyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine is Cc1ccccc1C1(CCOCC(F)(F)F)CNC1.
What is the InChIKey of 3-(2-methylphenyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine?
The InChIKey is IPEQEVVDYMQIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO/c1-11-4-2-3-5-12(11)13(8-18-9-13)6-7-19-10-14(15,16)17/h2-5,18H,6-10H2,1H3.
What are the key properties of 3-(2-methylphenyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine?
3-(2-methylphenyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine has a molecular weight of 273.30 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine is sourced from PubChem (CID 79459583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).