tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C17H22F4N2O2 — CID 118378621

IUPACtert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2F)CC1
InChIInChI=1S/C17H22F4N2O2/c1-16(2,3)25-15(24)23-8-6-22(7-9-23)11-12-4-5-13(10-14(12)18)17(19,20)21/h4-5,10H,6-9,11H2,1-3H3
InChIKeyAPCWIKIEBVOSKT-UHFFFAOYSA-N
MW362.37 g/mol
LogP3.90
Rot. Bonds2

About tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 118378621) has the molecular formula C17H22F4N2O2 and a molecular weight of 362.37 g/mol. Its IUPAC name is tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID118378621
Molecular FormulaC17H22F4N2O2
Molecular Weight362.37 g/mol
Exact Mass362.16
IUPAC Nametert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2F)CC1
InChIInChI=1S/C17H22F4N2O2/c1-16(2,3)25-15(24)23-8-6-22(7-9-23)11-12-4-5-13(10-14(12)18)17(19,20)21/h4-5,10H,6-9,11H2,1-3H3
InChIKeyAPCWIKIEBVOSKT-UHFFFAOYSA-N
XLogP3.90
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid
CID 134348857
tert-butyl 7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162745676
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 158931269
tert-butyl 4-[(2,3,5-trifluorophenyl)methyl]piperazine-1-carboxylate
CID 90725156
tert-butyl 4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 156786565
tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]azetidine-1-carboxylate
CID 150216462
tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;ethane
CID 166100948
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 134365443
tert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 104933477
4-bromo-2-fluorobenzaldehyde;tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate
CID 159627076
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 118378621) is tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is APCWIKIEBVOSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F4N2O2/c1-16(2,3)25-15(24)23-8-6-22(7-9-23)11-12-4-5-13(10-14(12)18)17(19,20)21/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 362.37 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 118378621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).