tert-butyl 4-[1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine-1-carboxylate

C17H22BrF3N2O2 — CID 172722055

IUPACtert-butyl 4-[1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(c2cccc(Br)c2)C(F)(F)F)CC1
InChIInChI=1S/C17H22BrF3N2O2/c1-16(2,3)25-15(24)23-9-7-22(8-10-23)14(17(19,20)21)12-5-4-6-13(18)11-12/h4-6,11,14H,7-10H2,1-3H3
InChIKeyGQLJGBQTLFFJQR-UHFFFAOYSA-N
MW423.27 g/mol
LogP4.61
Rot. Bonds2

About tert-butyl 4-[1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine-1-carboxylate

tert-butyl 4-[1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine-1-carboxylate (PubChem CID 172722055) has the molecular formula C17H22BrF3N2O2 and a molecular weight of 423.27 g/mol. Its IUPAC name is tert-butyl 4-[1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine-1-carboxylate
PubChem CID172722055
Molecular FormulaC17H22BrF3N2O2
Molecular Weight423.27 g/mol
Exact Mass422.08
IUPAC Nametert-butyl 4-[1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(c2cccc(Br)c2)C(F)(F)F)CC1
InChIInChI=1S/C17H22BrF3N2O2/c1-16(2,3)25-15(24)23-9-7-22(8-10-23)14(17(19,20)21)12-5-4-6-13(18)11-12/h4-6,11,14H,7-10H2,1-3H3
InChIKeyGQLJGBQTLFFJQR-UHFFFAOYSA-N
XLogP4.61
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.27
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-[(S)-1-(4-Bromo-phenyl)-ethyl]-6-oxa-8-aza-spiro[4.5]dec-2-en-7-one
CID 56596485
tert-Butyl 4-benzyl-2-methylpiperazine-1-carboxylate
CID 15087789
4-(4-Bromobenzyl)piperazine, N1-BOC protected
CID 2795519
tert-Butyl 3-(3-bromophenyl)piperazine-1-carboxylate
CID 16740704
[2-Amino-2-(3-bromo-phenyl)-ethyl]-carbamic acid tert-butyl ester
CID 71628811
tert-Butyl 2-(4-bromophenyl)piperazine-1-carboxylate
CID 72210178
tert-Butyl 5-bromo-1-methyl-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 121278953
Cambridge id 5420833
CID 782384
Tert-butyl 4-(4-(trifluoromethyl)benzyl)piperazine-1-carboxylate
CID 23081383
Allyl-[1-(4-bromo-phenyl)-but-3-enyl]-carbamic acid tert-butyl ester
CID 59300355
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[bis(4-bromophenyl)methyl]piperazine-1-carboxylate
CID 71656415
tert-Butyl 4-(2-bromo-4-fluorobenzyl)piperazine-1-carboxylate
CID 20754659

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine-1-carboxylate (CID 172722055) is tert-butyl 4-[1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(c2cccc(Br)c2)C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine-1-carboxylate?
The InChIKey is GQLJGBQTLFFJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrF3N2O2/c1-16(2,3)25-15(24)23-9-7-22(8-10-23)14(17(19,20)21)12-5-4-6-13(18)11-12/h4-6,11,14H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine-1-carboxylate?
tert-butyl 4-[1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine-1-carboxylate has a molecular weight of 423.27 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(3-bromophenyl)-2,2,2-trifluoroethyl]piperazine-1-carboxylate is sourced from PubChem (CID 172722055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).