3-(4-methylphenyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine

C14H18F3NO — CID 79452180

IUPAC3-(4-methylphenyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine
SMILESCc1ccc(C2(CCOCC(F)(F)F)CNC2)cc1
InChIInChI=1S/C14H18F3NO/c1-11-2-4-12(5-3-11)13(8-18-9-13)6-7-19-10-14(15,16)17/h2-5,18H,6-10H2,1H3
InChIKeyGGWVTSQTSYPMER-UHFFFAOYSA-N
MW273.30 g/mol
LogP2.81
Rot. Bonds5

About 3-(4-methylphenyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine

3-(4-methylphenyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine (PubChem CID 79452180) has the molecular formula C14H18F3NO and a molecular weight of 273.30 g/mol. Its IUPAC name is 3-(4-methylphenyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine.

Molecular Properties

Compound Name3-(4-methylphenyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine
PubChem CID79452180
Molecular FormulaC14H18F3NO
Molecular Weight273.30 g/mol
Exact Mass273.13
IUPAC Name3-(4-methylphenyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine
SMILESCc1ccc(C2(CCOCC(F)(F)F)CNC2)cc1
InChIInChI=1S/C14H18F3NO/c1-11-2-4-12(5-3-11)13(8-18-9-13)6-7-19-10-14(15,16)17/h2-5,18H,6-10H2,1H3
InChIKeyGGWVTSQTSYPMER-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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Related Compounds

{4-[3-(Trifluoromethyl)phenyl]oxan-4-yl}methanamine
CID 43119072
2,2-difluoro-N-[[3-(4-fluorophenyl)oxolan-3-yl]methyl]ethanamine
CID 45237952
2-[3-[(4-tert-butylphenyl)methyl]oxetan-3-yl]-N,N-dimethylethanamine
CID 46889795
(4-(4-Methylphenyl)oxan-4-yl)methanamine hydrochloride
CID 54592681
3-(Methoxymethyl)-3-phenylazetidine hydrochloride
CID 121553340
(4-(p-Tolyl)tetrahydro-2H-pyran-4-yl)methanamine
CID 18524015
2-[4-(trifluoromethyl)phenyl]-N-(2-undecoxyethyl)ethanamine
CID 22091487
4-[4-(Trifluoromethyl)phenyl]oxan-4-yl-methanamine
CID 70222562
[4-(3-Fluoro-4-methylphenyl)oxan-4-yl]methanamine
CID 118232521
4-(Difluoromethoxymethyl)-4-(2-phenylethyl)piperidine
CID 135323179
3-[4-(1,1,1-Trifluoro-2-methylpropan-2-yl)phenyl]azetidine
CID 139510617
[4-[4-(1,1-Difluoroethyl)phenyl]oxan-4-yl]methanamine
CID 145106808

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine?
The IUPAC name of 3-(4-methylphenyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine (CID 79452180) is 3-(4-methylphenyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine.
What is the SMILES notation for 3-(4-methylphenyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine?
The canonical SMILES for 3-(4-methylphenyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine is Cc1ccc(C2(CCOCC(F)(F)F)CNC2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine?
The InChIKey is GGWVTSQTSYPMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO/c1-11-2-4-12(5-3-11)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-(4-methylphenyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine?
3-(4-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-(4-methylphenyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]azetidine is sourced from PubChem (CID 79452180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).