tert-butyl 4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carboxylate

C16H22ClFN2O2 — CID 146296935

IUPACtert-butyl 4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H22ClFN2O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)11-12-4-5-14(18)13(17)10-12/h4-5,10H,6-9,11H2,1-3H3
InChIKeyNIAVQNWVANNZNH-UHFFFAOYSA-N
MW328.81 g/mol
LogP3.53
Rot. Bonds2

About tert-butyl 4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carboxylate (PubChem CID 146296935) has the molecular formula C16H22ClFN2O2 and a molecular weight of 328.81 g/mol. Its IUPAC name is tert-butyl 4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carboxylate
PubChem CID146296935
Molecular FormulaC16H22ClFN2O2
Molecular Weight328.81 g/mol
Exact Mass328.14
IUPAC Nametert-butyl 4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H22ClFN2O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)11-12-4-5-14(18)13(17)10-12/h4-5,10H,6-9,11H2,1-3H3
InChIKeyNIAVQNWVANNZNH-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

Analyze tert-butyl 4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 4-benzylpiperazine-1-carboxylate
CID 584330
1-[4-[(3-Chlorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 742520
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(4-chlorophenyl)methyl]piperazine-1-carboxylate
CID 71657082
Ethyl 4-(2-chlorobenzyl)-1-piperazinecarboxylate
CID 782725
Ethyl 4-(2-fluorobenzyl)-1-piperazinecarboxylate
CID 782970
Ethyl 4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carboxylate
CID 783099
[2-Fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 42609727
US10030020, Example 61
CID 132114533
tert-Butyl 4-benzyl-2-methylpiperazine-1-carboxylate
CID 15087789
tert-Butyl 4-((4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-(1,1'-biphenyl)-2-yl)methyl)piperazine-1-carboxylate
CID 66713018
1-{4-[1-(5-chloro-2-fluorobenzyl)tetrahydro-1H-pyrrol-3-yl]piperidino}-1-ethanone
CID 91921302
1-Carboethoxy-4-(4-chlorobenzyl)piperazine
CID 783165

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carboxylate (CID 146296935) is tert-butyl 4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carboxylate?
The InChIKey is NIAVQNWVANNZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)11-12-4-5-14(18)13(17)10-12/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(3-chloro-4-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-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 146296935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).