tert-butyl 4-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-2-methylpiperazine-1-carboxylate

C20H28BrF3N2O4 — CID 171115506

IUPACtert-butyl 4-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(CCCOc2cc(OC(F)(F)F)ccc2Br)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H28BrF3N2O4/c1-14-13-25(9-10-26(14)18(27)30-19(2,3)4)8-5-11-28-17-12-15(6-7-16(17)21)29-20(22,23)24/h6-7,12,14H,5,8-11,13H2,1-4H3
InChIKeyAKDWBXGKOPKOBW-UHFFFAOYSA-N
MW497.35 g/mol
LogP5.06
Rot. Bonds6

About tert-butyl 4-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-2-methylpiperazine-1-carboxylate (PubChem CID 171115506) has the molecular formula C20H28BrF3N2O4 and a molecular weight of 497.35 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-2-methylpiperazine-1-carboxylate
PubChem CID171115506
Molecular FormulaC20H28BrF3N2O4
Molecular Weight497.35 g/mol
Exact Mass496.12
IUPAC Nametert-butyl 4-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(CCCOc2cc(OC(F)(F)F)ccc2Br)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H28BrF3N2O4/c1-14-13-25(9-10-26(14)18(27)30-19(2,3)4)8-5-11-28-17-12-15(6-7-16(17)21)29-20(22,23)24/h6-7,12,14H,5,8-11,13H2,1-4H3
InChIKeyAKDWBXGKOPKOBW-UHFFFAOYSA-N
XLogP5.06
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.35
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-2-methylpiperazine-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

1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-4-methylpiperazine
CID 171115502
tert-butyl (3S)-4-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3-methylpiperazine-1-carboxylate
CID 171115693
tert-butyl 4-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperazine-1-carboxylate
CID 171115659
tert-butyl (2R)-4-[3-(2-bromophenyl)propyl]-2-methylpiperazine-1-carboxylate
CID 169408791
tert-butyl (2R)-4-(3-hydroxypropyl)-2-methylpiperazine-1-carboxylate
CID 95777078
2-methyl-5-[2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]benzoic acid
CID 166176297
tert-butyl 4-[(2-bromo-5-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 169422602
tert-butyl 4-[[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 176514481
tert-butyl N-[1-[2-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]piperidin-4-yl]carbamate
CID 170855117
tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 139292203
tert-butyl (2S)-4-[(5-chloro-2-propoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 171625197
tert-butyl (2R)-4-[(4-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 168509822

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-2-methylpiperazine-1-carboxylate (CID 171115506) is tert-butyl 4-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-2-methylpiperazine-1-carboxylate is CC1CN(CCCOc2cc(OC(F)(F)F)ccc2Br)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is AKDWBXGKOPKOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrF3N2O4/c1-14-13-25(9-10-26(14)18(27)30-19(2,3)4)8-5-11-28-17-12-15(6-7-16(17)21)29-20(22,23)24/h6-7,12,14H,5,8-11,13H2,1-4H3.
What are the key properties of tert-butyl 4-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 497.35 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 171115506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).