tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate

C16H22ClFN2O2 — CID 138608922

IUPACtert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C16H22ClFN2O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)11-12-4-5-13(17)10-14(12)18/h4-5,10H,6-9,11H2,1-3H3
InChIKeyRNKDGNLGPHWDMO-UHFFFAOYSA-N
MW328.81 g/mol
LogP3.53
Rot. Bonds2

About tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate (PubChem CID 138608922) has the molecular formula C16H22ClFN2O2 and a molecular weight of 328.81 g/mol. Its IUPAC name is tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
PubChem CID138608922
Molecular FormulaC16H22ClFN2O2
Molecular Weight328.81 g/mol
Exact Mass328.14
IUPAC Nametert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C16H22ClFN2O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)11-12-4-5-13(17)10-14(12)18/h4-5,10H,6-9,11H2,1-3H3
InChIKeyRNKDGNLGPHWDMO-UHFFFAOYSA-N
XLogP3.53
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.81
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621
tert-butyl 4-[(2,3,5-trifluorophenyl)methyl]piperazine-1-carboxylate
CID 90725156
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
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-[1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]oxypiperidine-1-carboxylate
CID 167388889
azetidine;tert-butyl 4-[[2-(azetidin-1-yl)-4-chlorophenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]piperazine-1-carboxylate;methane
CID 160802155
tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 22143020
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid
CID 134348857
tert-butyl 4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-3-pyridinyl]piperazine-1-carboxylate
CID 155090363
tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 104933456
tert-butyl 4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methyl]piperazine-1-carboxylate
CID 137383819

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate (CID 138608922) is tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate?
The InChIKey is RNKDGNLGPHWDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)11-12-4-5-13(17)10-14(12)18/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate has a molecular weight of 328.81 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 138608922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).