tert-butyl 4-[3-bromo-4-(trifluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate

C18H22BrF3N2O3 — CID 176508171

IUPACtert-butyl 4-[3-bromo-4-(trifluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)c2ccc(C(F)(F)F)c(Br)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22BrF3N2O3/c1-11-10-23(7-8-24(11)16(26)27-17(2,3)4)15(25)12-5-6-13(14(19)9-12)18(20,21)22/h5-6,9,11H,7-8,10H2,1-4H3
InChIKeyBEGKFLZJHBVFOP-UHFFFAOYSA-N
MW451.28 g/mol
LogP4.55
Rot. Bonds1

About tert-butyl 4-[3-bromo-4-(trifluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[3-bromo-4-(trifluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate (PubChem CID 176508171) has the molecular formula C18H22BrF3N2O3 and a molecular weight of 451.28 g/mol. Its IUPAC name is tert-butyl 4-[3-bromo-4-(trifluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-bromo-4-(trifluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate
PubChem CID176508171
Molecular FormulaC18H22BrF3N2O3
Molecular Weight451.28 g/mol
Exact Mass450.08
IUPAC Nametert-butyl 4-[3-bromo-4-(trifluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)c2ccc(C(F)(F)F)c(Br)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22BrF3N2O3/c1-11-10-23(7-8-24(11)16(26)27-17(2,3)4)15(25)12-5-6-13(14(19)9-12)18(20,21)22/h5-6,9,11H,7-8,10H2,1-4H3
InChIKeyBEGKFLZJHBVFOP-UHFFFAOYSA-N
XLogP4.55
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.28
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-4-[4-bromo-3-(difluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate
CID 170918959
tert-butyl (2R)-4-(3-bromo-5-fluoro-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 176513331
tert-butyl (2R)-4-(3,4-dichlorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 95777639
tert-butyl (2S)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-methylpiperazine-1-carboxylate
CID 97176952
tert-butyl (2S)-4-(2-bromo-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 168509848
tert-butyl (2S)-4-(3-amino-4-propan-2-yloxybenzoyl)-2-methylpiperazine-1-carboxylate
CID 171933191
tert-butyl 4-(3-amino-4-propan-2-yloxybenzoyl)-2-methylpiperazine-1-carboxylate
CID 171933189
tert-butyl (2S)-4-(4-bromo-2,3-difluorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 168511291
tert-butyl (2R)-4-(4-bromo-2-chloro-5-fluorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 176730218
tert-butyl (2S)-2-methyl-4-(thiophene-2-carbonyl)piperazine-1-carboxylate
CID 97176950
tert-butyl 4-(4-bromo-1,3-thiazole-2-carbonyl)-2-methylpiperazine-1-carboxylate
CID 175469661
(3-aminopyrrolidin-1-yl)-[3-bromo-4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 176508133

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-bromo-4-(trifluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-bromo-4-(trifluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate (CID 176508171) is tert-butyl 4-[3-bromo-4-(trifluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-bromo-4-(trifluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-bromo-4-(trifluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate is CC1CN(C(=O)c2ccc(C(F)(F)F)c(Br)c2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[3-bromo-4-(trifluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is BEGKFLZJHBVFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrF3N2O3/c1-11-10-23(7-8-24(11)16(26)27-17(2,3)4)15(25)12-5-6-13(14(19)9-12)18(20,21)22/h5-6,9,11H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 4-[3-bromo-4-(trifluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[3-bromo-4-(trifluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 451.28 g/mol, XLogP of 4.55, 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-4-(trifluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 176508171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).