tert-butyl 4-[2-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate

C18H24BrF3N2O2 — CID 178149636

IUPACtert-butyl 4-[2-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(Br)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H24BrF3N2O2/c1-17(2,3)26-16(25)24-10-8-23(9-11-24)12-15(19)13-4-6-14(7-5-13)18(20,21)22/h4-7,15H,8-12H2,1-3H3
InChIKeyXAZDKHKZQQNSBY-UHFFFAOYSA-N
MW437.30 g/mol
LogP4.69
Rot. Bonds3

About tert-butyl 4-[2-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate (PubChem CID 178149636) has the molecular formula C18H24BrF3N2O2 and a molecular weight of 437.30 g/mol. Its IUPAC name is tert-butyl 4-[2-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
PubChem CID178149636
Molecular FormulaC18H24BrF3N2O2
Molecular Weight437.30 g/mol
Exact Mass436.10
IUPAC Nametert-butyl 4-[2-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(Br)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H24BrF3N2O2/c1-17(2,3)26-16(25)24-10-8-23(9-11-24)12-15(19)13-4-6-14(7-5-13)18(20,21)22/h4-7,15H,8-12H2,1-3H3
InChIKeyXAZDKHKZQQNSBY-UHFFFAOYSA-N
XLogP4.69
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 54.69
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 4-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 178151027
(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 7009980
tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]piperazine-1-carboxylate
CID 68854054
tert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carboxylate
CID 142725669
tert-butyl 4-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 56771178
tert-butyl 4-hydroxy-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
CID 163385509
tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid
CID 134348857
tert-butyl 4-[(2S)-2-hydroxybutyl]piperazine-1-carboxylate
CID 124576249
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696
tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperazine-1-carboxylate
CID 30264016
tert-butyl 4-cyano-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
CID 155344135

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate (CID 178149636) is tert-butyl 4-[2-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC(Br)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate?
The InChIKey is XAZDKHKZQQNSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrF3N2O2/c1-17(2,3)26-16(25)24-10-8-23(9-11-24)12-15(19)13-4-6-14(7-5-13)18(20,21)22/h4-7,15H,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-[2-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate has a molecular weight of 437.30 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 178149636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).