tert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-1-carboxylate

C20H28F3NO3 — CID 59371591

IUPACtert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCOCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H28F3NO3/c1-19(2,3)27-18(25)24-11-8-15(9-12-24)10-13-26-14-16-4-6-17(7-5-16)20(21,22)23/h4-7,15H,8-14H2,1-3H3
InChIKeyGWQDGFVHAROUAC-UHFFFAOYSA-N
MW387.44 g/mol
LogP5.26
Rot. Bonds5

About tert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-1-carboxylate (PubChem CID 59371591) has the molecular formula C20H28F3NO3 and a molecular weight of 387.44 g/mol. Its IUPAC name is tert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-1-carboxylate
PubChem CID59371591
Molecular FormulaC20H28F3NO3
Molecular Weight387.44 g/mol
Exact Mass387.20
IUPAC Nametert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCOCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H28F3NO3/c1-19(2,3)27-18(25)24-11-8-15(9-12-24)10-13-26-14-16-4-6-17(7-5-16)20(21,22)23/h4-7,15H,8-14H2,1-3H3
InChIKeyGWQDGFVHAROUAC-UHFFFAOYSA-N
XLogP5.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[[3,5-Bis(trifluoromethyl)benzyl]oxy]methyl]-4-phenylpiperidine-1-carboxylic acid tert-butyl ester
CID 10369316
2-Hydroxy-piperidine-1-carboxylic acid benzyl ester
CID 10704905
Benzyl 1-oxa-6-azaspiro(2.5)octane-6-carboxylate
CID 13016598
Benzyl 4-methylidenepiperidine-1-carboxylate
CID 15519136
tert-Butyl 4-(benzyloxy)piperidine-1-carboxylate
CID 11694980
Benzyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate
CID 12954053
Benzyl piperidine-1-carboxylate
CID 228749
Benzyl 4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 13971210
Ethyl 4-phenyl-4-phenylmethoxypiperidine-1-carboxylate
CID 12542659
1-(4-{2-[(4-Fluorophenyl)methoxy]ethyl}piperidin-1-YL)-3-methylbutan-1-one
CID 53150602
1-(4-{2-[(4-Fluorophenyl)methoxy]ethyl}piperidin-1-YL)-3,3-dimethylbutan-1-one
CID 53150603
1-(4-{2-[(4-Fluorobenzyl)oxy]ethyl}piperidino)-2,2-dimethyl-1-butanone
CID 53150606

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-1-carboxylate (CID 59371591) is tert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCOCc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-1-carboxylate?
The InChIKey is GWQDGFVHAROUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3NO3/c1-19(2,3)27-18(25)24-11-8-15(9-12-24)10-13-26-14-16-4-6-17(7-5-16)20(21,22)23/h4-7,15H,8-14H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-1-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 59371591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).