tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate

C15H20BrFN2O2 — CID 170163901

IUPACtert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(Br)c2F)CC1
InChIInChI=1S/C15H20BrFN2O2/c1-15(2,3)21-14(20)19-9-7-18(8-10-19)12-6-4-5-11(16)13(12)17/h4-6H,7-10H2,1-3H3
InChIKeySVOLRFUGJPUUMC-UHFFFAOYSA-N
MW359.24 g/mol
LogP3.65
Rot. Bonds1

About tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate

tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate (PubChem CID 170163901) has the molecular formula C15H20BrFN2O2 and a molecular weight of 359.24 g/mol. Its IUPAC name is tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
PubChem CID170163901
Molecular FormulaC15H20BrFN2O2
Molecular Weight359.24 g/mol
Exact Mass358.07
IUPAC Nametert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(Br)c2F)CC1
InChIInChI=1S/C15H20BrFN2O2/c1-15(2,3)21-14(20)19-9-7-18(8-10-19)12-6-4-5-11(16)13(12)17/h4-6H,7-10H2,1-3H3
InChIKeySVOLRFUGJPUUMC-UHFFFAOYSA-N
XLogP3.65
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.24
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3aS,6aR)-2-(3-bromo-2-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 170088283
2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 66765352
tert-butyl 4-[3-(chloromethyl)-2-fluorophenyl]piperazine-1-carboxylate
CID 66765315
tert-butyl 4-(3-hydroxy-2-methylphenyl)piperazine-1-carboxylate
CID 69243250
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
tert-butyl 4-(2,4-difluoro-3-methoxyphenyl)piperazine-1-carboxylate
CID 176811217
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604
tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
CID 114518325
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696
tert-butyl 4-(2-methyl-3-morpholin-4-ylphenyl)piperazine-1-carboxylate
CID 24824159
tert-butyl 4-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)piperazine-1-carboxylate
CID 69420021
tert-butyl 4-(2-fluoro-6-formylphenyl)piperazine-1-carboxylate
CID 11601990

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate (CID 170163901) is tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc(Br)c2F)CC1.
What is the InChIKey of tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate?
The InChIKey is SVOLRFUGJPUUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN2O2/c1-15(2,3)21-14(20)19-9-7-18(8-10-19)12-6-4-5-11(16)13(12)17/h4-6H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate?
tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate has a molecular weight of 359.24 g/mol, XLogP of 3.65, 1 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-2-fluorophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 170163901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).