tert-butyl 4-[[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylpiperazine-1-carboxylate

C19H26BrF3N2O3 — CID 176514481

IUPACtert-butyl 4-[[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(Cc2cc(Br)ccc2OCC(F)(F)F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H26BrF3N2O3/c1-13-10-24(7-8-25(13)17(26)28-18(2,3)4)11-14-9-15(20)5-6-16(14)27-12-19(21,22)23/h5-6,9,13H,7-8,10-12H2,1-4H3
InChIKeyZWOCDAHXNFOJGD-UHFFFAOYSA-N
MW467.33 g/mol
LogP4.83
Rot. Bonds4

About tert-butyl 4-[[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 176514481) has the molecular formula C19H26BrF3N2O3 and a molecular weight of 467.33 g/mol. Its IUPAC name is tert-butyl 4-[[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylpiperazine-1-carboxylate
PubChem CID176514481
Molecular FormulaC19H26BrF3N2O3
Molecular Weight467.33 g/mol
Exact Mass466.11
IUPAC Nametert-butyl 4-[[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(Cc2cc(Br)ccc2OCC(F)(F)F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H26BrF3N2O3/c1-13-10-24(7-8-25(13)17(26)28-18(2,3)4)11-14-9-15(20)5-6-16(14)27-12-19(21,22)23/h5-6,9,13H,7-8,10-12H2,1-4H3
InChIKeyZWOCDAHXNFOJGD-UHFFFAOYSA-N
XLogP4.83
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.33
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-4-[(5-chloro-2-propoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 171625197
tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 139292203
tert-butyl 4-[4-bromo-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-2-methylpiperazine-1-carboxylate
CID 171661958
tert-butyl (2R)-4-[(4-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 168509822
tert-butyl 4-[(2-bromo-5-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 169422602
2-[3-methoxy-4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]acetic acid
CID 67127754
tert-butyl 4-[(5-bromonaphthalen-2-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 171396794
3-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073033
tert-butyl (2S)-4-[(2-methoxycarbonyl-3-pyridinyl)methyl]-2-methylpiperazine-1-carboxylate
CID 170906766
tert-butyl 4-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-2-methylpiperazine-1-carboxylate
CID 171115506
tert-butyl (2S)-4-[(5-chloro-2-methyl-3-thionitrosophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 134183661
tert-butyl (2S)-4-[[3-amino-5-(difluoromethyl)-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 134183301

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylpiperazine-1-carboxylate (CID 176514481) is tert-butyl 4-[[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylpiperazine-1-carboxylate is CC1CN(Cc2cc(Br)ccc2OCC(F)(F)F)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is ZWOCDAHXNFOJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrF3N2O3/c1-13-10-24(7-8-25(13)17(26)28-18(2,3)4)11-14-9-15(20)5-6-16(14)27-12-19(21,22)23/h5-6,9,13H,7-8,10-12H2,1-4H3.
What are the key properties of tert-butyl 4-[[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 467.33 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 176514481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).