tert-butyl 4-[4-(bromomethyl)-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate

C18H23BrF3NO3 — CID 18700084

IUPACtert-butyl 4-[4-(bromomethyl)-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(CBr)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H23BrF3NO3/c1-17(2,3)26-16(24)23-8-6-13(7-9-23)25-14-5-4-12(11-19)15(10-14)18(20,21)22/h4-5,10,13H,6-9,11H2,1-3H3
InChIKeyYGYURFZALLNLNQ-UHFFFAOYSA-N
MW438.28 g/mol
LogP5.38
Rot. Bonds3

About tert-butyl 4-[4-(bromomethyl)-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-(bromomethyl)-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate (PubChem CID 18700084) has the molecular formula C18H23BrF3NO3 and a molecular weight of 438.28 g/mol. Its IUPAC name is tert-butyl 4-[4-(bromomethyl)-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(bromomethyl)-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
PubChem CID18700084
Molecular FormulaC18H23BrF3NO3
Molecular Weight438.28 g/mol
Exact Mass437.08
IUPAC Nametert-butyl 4-[4-(bromomethyl)-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(CBr)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H23BrF3NO3/c1-17(2,3)26-16(24)23-8-6-13(7-9-23)25-14-5-4-12(11-19)15(10-14)18(20,21)22/h4-5,10,13H,6-9,11H2,1-3H3
InChIKeyYGYURFZALLNLNQ-UHFFFAOYSA-N
XLogP5.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.28
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[4-(bromomethyl)-3-(trifluoromethyl)phenoxy]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

2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-2-(trifluoromethyl)phenyl]acetic acid
CID 18700142
tert-butyl 3-[4-amino-3-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 166611413
2-[2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid
CID 18914169
tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid
CID 10545874
tert-butyl 4-[3-[(1R)-1-hydroxyethyl]phenoxy]piperidine-1-carboxylate
CID 124636293
tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate
CID 18700263
tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
tert-butyl 4-[(6-bromo-3-pyridinyl)oxy]piperidine-1-carboxylate
CID 119087105
tert-butyl 4-[3-(2-hydroxyethyl)phenoxy]piperidine-1-carboxylate
CID 129294526
tert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate
CID 11212544

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(bromomethyl)-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(bromomethyl)-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate (CID 18700084) is tert-butyl 4-[4-(bromomethyl)-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(bromomethyl)-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(bromomethyl)-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(CBr)c(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[4-(bromomethyl)-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate?
The InChIKey is YGYURFZALLNLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrF3NO3/c1-17(2,3)26-16(24)23-8-6-13(7-9-23)25-14-5-4-12(11-19)15(10-14)18(20,21)22/h4-5,10,13H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(bromomethyl)-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-(bromomethyl)-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate has a molecular weight of 438.28 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(bromomethyl)-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 18700084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).