tert-butyl 3-bromo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate

C24H27BrF3NO3 — CID 67667603

IUPACtert-butyl 3-bromo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Br)(OCc2cccc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C24H27BrF3NO3/c1-22(2,3)32-21(30)29-14-8-13-23(25,20(29)18-10-5-4-6-11-18)31-16-17-9-7-12-19(15-17)24(26,27)28/h4-7,9-12,15,20H,8,13-14,16H2,1-3H3
InChIKeyBBOQYWVPYLIPRE-UHFFFAOYSA-N
MW514.38 g/mol
LogP7.09
Rot. Bonds4

About tert-butyl 3-bromo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate

tert-butyl 3-bromo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate (PubChem CID 67667603) has the molecular formula C24H27BrF3NO3 and a molecular weight of 514.38 g/mol. Its IUPAC name is tert-butyl 3-bromo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
PubChem CID67667603
Molecular FormulaC24H27BrF3NO3
Molecular Weight514.38 g/mol
Exact Mass513.11
IUPAC Nametert-butyl 3-bromo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Br)(OCc2cccc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C24H27BrF3NO3/c1-22(2,3)32-21(30)29-14-8-13-23(25,20(29)18-10-5-4-6-11-18)31-16-17-9-7-12-19(15-17)24(26,27)28/h4-7,9-12,15,20H,8,13-14,16H2,1-3H3
InChIKeyBBOQYWVPYLIPRE-UHFFFAOYSA-N
XLogP7.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.38
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 50905469
tert-butyl (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 70053161
tert-butyl 1-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 86602045
tert-butyl (2R)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
CID 86327071
tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperidine-1-carboxylate
CID 71260737
tert-butyl 4-(aminomethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 86277729
tert-butyl 2-[5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxylate
CID 139893817
tert-butyl 2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
CID 91384795
tert-butyl 2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenylpyrrolidine-1-carboxylate
CID 19960250
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl 4,4-difluoro-2-phenylpiperidine-1-carboxylate
CID 67505810
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-bromo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate (CID 67667603) is tert-butyl 3-bromo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Br)(OCc2cccc(C(F)(F)F)c2)C1c1ccccc1.
What is the InChIKey of tert-butyl 3-bromo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate?
The InChIKey is BBOQYWVPYLIPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrF3NO3/c1-22(2,3)32-21(30)29-14-8-13-23(25,20(29)18-10-5-4-6-11-18)31-16-17-9-7-12-19(15-17)24(26,27)28/h4-7,9-12,15,20H,8,13-14,16H2,1-3H3.
What are the key properties of tert-butyl 3-bromo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate?
tert-butyl 3-bromo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate has a molecular weight of 514.38 g/mol, XLogP of 7.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 67667603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).