tert-butyl formate;1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine

C17H24F4N2O2 — CID 174629991

IUPACtert-butyl formate;1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCC(C)(C)OC=O.Fc1ccc(CN2CCNCC2)cc1C(F)(F)F
InChIInChI=1S/C12H14F4N2.C5H10O2/c13-11-2-1-9(7-10(11)12(14,15)16)8-18-5-3-17-4-6-18;1-5(2,3)7-4-6/h1-2,7,17H,3-6,8H2;4H,1-3H3
InChIKeyXHJJVNKCUOOMEL-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.21
Rot. Bonds3

About tert-butyl formate;1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine

tert-butyl formate;1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 174629991) has the molecular formula C17H24F4N2O2 and a molecular weight of 364.38 g/mol. Its IUPAC name is tert-butyl formate;1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Nametert-butyl formate;1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID174629991
Molecular FormulaC17H24F4N2O2
Molecular Weight364.38 g/mol
Exact Mass364.18
IUPAC Nametert-butyl formate;1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCC(C)(C)OC=O.Fc1ccc(CN2CCNCC2)cc1C(F)(F)F
InChIInChI=1S/C12H14F4N2.C5H10O2/c13-11-2-1-9(7-10(11)12(14,15)16)8-18-5-3-17-4-6-18;1-5(2,3)7-4-6/h1-2,7,17H,3-6,8H2;4H,1-3H3
InChIKeyXHJJVNKCUOOMEL-UHFFFAOYSA-N
XLogP3.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl formate;1-[4-(piperazin-1-ylmethyl)phenyl]ethanamine
CID 174941750
1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine
CID 80505562
tert-butyl formate;1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 159053424
1-[[4-[4-[2-(2-fluoropropan-2-yl)-4-(piperazin-1-ylmethyl)phenoxy]phenoxy]-3-(trifluoromethyl)phenyl]methyl]piperazine
CID 143935232
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid
CID 67359778
1-[(4-ethyl-3-fluorophenyl)methyl]piperazine
CID 122519320
tert-butyl formate;N-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]piperidin-4-amine
CID 174628087
1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 138985666
1-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 19618115
1-[[4-[4-[2-(1-fluoroethyl)-4-(piperazin-1-ylmethyl)phenoxy]phenoxy]-3-(trifluoromethyl)phenyl]methyl]piperazine
CID 123186700
5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)benzohydrazide
CID 151099376
tert-butyl formate;2-(4-piperazin-1-ylphenyl)ethanamine
CID 174927711

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of tert-butyl formate;1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine (CID 174629991) is tert-butyl formate;1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for tert-butyl formate;1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for tert-butyl formate;1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine is CC(C)(C)OC=O.Fc1ccc(CN2CCNCC2)cc1C(F)(F)F.
What is the InChIKey of tert-butyl formate;1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is XHJJVNKCUOOMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F4N2.C5H10O2/c13-11-2-1-9(7-10(11)12(14,15)16)8-18-5-3-17-4-6-18;1-5(2,3)7-4-6/h1-2,7,17H,3-6,8H2;4H,1-3H3.
What are the key properties of tert-butyl formate;1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine?
tert-butyl formate;1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 364.38 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 174629991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).