tert-butyl 4-[[3-bromo-4-(fluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C17H24BrFN2O2 — CID 163801913

IUPACtert-butyl 4-[[3-bromo-4-(fluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(CF)c(Br)c2)CC1
InChIInChI=1S/C17H24BrFN2O2/c1-17(2,3)23-16(22)21-8-6-20(7-9-21)12-13-4-5-14(11-19)15(18)10-13/h4-5,10H,6-9,11-12H2,1-3H3
InChIKeyNFSNTQHHZDTRSG-UHFFFAOYSA-N
MW387.29 g/mol
LogP3.97
Rot. Bonds3

About tert-butyl 4-[[3-bromo-4-(fluoromethyl)phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[3-bromo-4-(fluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 163801913) has the molecular formula C17H24BrFN2O2 and a molecular weight of 387.29 g/mol. Its IUPAC name is tert-butyl 4-[[3-bromo-4-(fluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-bromo-4-(fluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID163801913
Molecular FormulaC17H24BrFN2O2
Molecular Weight387.29 g/mol
Exact Mass386.10
IUPAC Nametert-butyl 4-[[3-bromo-4-(fluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(CF)c(Br)c2)CC1
InChIInChI=1S/C17H24BrFN2O2/c1-17(2,3)23-16(22)21-8-6-20(7-9-21)12-13-4-5-14(11-19)15(18)10-13/h4-5,10H,6-9,11-12H2,1-3H3
InChIKeyNFSNTQHHZDTRSG-UHFFFAOYSA-N
XLogP3.97
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 8-bromo-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 59463272
4-(4-Bromobenzyl)piperazine, N1-BOC protected
CID 2795519
tert-Butyl 3-(3-bromophenyl)piperazine-1-carboxylate
CID 16740704
tert-Butyl 2-bromobenzyl(methyl)carbamate
CID 63789726
tert-Butyl 5-bromo-1-methyl-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 121278953
Tert-butyl 5-bromo-7-fluoro-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 139026746
Tert-butyl 5-bromo-8-fluoro-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 154877047
Cambridge id 5420833
CID 782384
tert-butyl N-[2-[(2-bromophenyl)methylamino]ethyl]carbamate
CID 112688171
tert-butyl N-[[4-[[(2-bromophenyl)methylamino]methyl]phenyl]methyl]carbamate
CID 172433714
Tert-butyl 4-(4-(trifluoromethyl)benzyl)piperazine-1-carboxylate
CID 23081383
tert-Butyl 4-(2-bromo-4-fluorobenzyl)piperazine-1-carboxylate
CID 20754659

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-bromo-4-(fluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-bromo-4-(fluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 163801913) is tert-butyl 4-[[3-bromo-4-(fluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-bromo-4-(fluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-bromo-4-(fluoromethyl)phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(CF)c(Br)c2)CC1.
What is the InChIKey of tert-butyl 4-[[3-bromo-4-(fluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is NFSNTQHHZDTRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrFN2O2/c1-17(2,3)23-16(22)21-8-6-20(7-9-21)12-13-4-5-14(11-19)15(18)10-13/h4-5,10H,6-9,11-12H2,1-3H3.
What are the key properties of tert-butyl 4-[[3-bromo-4-(fluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[3-bromo-4-(fluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 387.29 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-bromo-4-(fluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 163801913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).