2-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-5,5-dimethylpiperazine

C17H26ClFN2 — CID 64839722

IUPAC2-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-5,5-dimethylpiperazine
SMILESCC1(C)CN(Cc2ccc(F)cc2Cl)C(C(C)(C)C)CN1
InChIInChI=1S/C17H26ClFN2/c1-16(2,3)15-9-20-17(4,5)11-21(15)10-12-6-7-13(19)8-14(12)18/h6-8,15,20H,9-11H2,1-5H3
InChIKeyUCIAHRMCBGQWLB-UHFFFAOYSA-N
MW312.86 g/mol
LogP4.08
Rot. Bonds2

About 2-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-5,5-dimethylpiperazine

2-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-5,5-dimethylpiperazine (PubChem CID 64839722) has the molecular formula C17H26ClFN2 and a molecular weight of 312.86 g/mol. Its IUPAC name is 2-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-5,5-dimethylpiperazine.

Molecular Properties

Compound Name2-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-5,5-dimethylpiperazine
PubChem CID64839722
Molecular FormulaC17H26ClFN2
Molecular Weight312.86 g/mol
Exact Mass312.18
IUPAC Name2-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-5,5-dimethylpiperazine
SMILESCC1(C)CN(Cc2ccc(F)cc2Cl)C(C(C)(C)C)CN1
InChIInChI=1S/C17H26ClFN2/c1-16(2,3)15-9-20-17(4,5)11-21(15)10-12-6-7-13(19)8-14(12)18/h6-8,15,20H,9-11H2,1-5H3
InChIKeyUCIAHRMCBGQWLB-UHFFFAOYSA-N
XLogP4.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.86
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-tert-butyl-1-[(2,5-difluorophenyl)methyl]-5,5-dimethylpiperazine
CID 64839540
2-tert-butyl-1-[(2-chlorophenyl)methyl]-5,5-dimethylpiperazine
CID 64839733
1-[(4-bromo-2-fluorophenyl)methyl]-2-tert-butyl-5,5-dimethylpiperazine
CID 64839735
1-benzyl-2-tert-butyl-5,5-dimethylpiperazine
CID 64839732
2-tert-butyl-5,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]piperazine
CID 64840094
1-[(2-chloro-4-fluorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane
CID 64871241
2-tert-butyl-1-[(5-ethylthiophen-2-yl)methyl]-5,5-dimethylpiperazine
CID 64839737
9-[(2-chloro-4-fluorophenyl)methyl]-8-ethyl-6,9-diazaspiro[4.5]decane
CID 64877362
1-[(2-bromo-4-fluorophenyl)methyl]-5,5-dimethyl-2-propylpiperazine
CID 64837944
1-[(5-fluoro-2-methylphenyl)methyl]-5,5-dimethyl-2-(2-methylpropyl)piperazine
CID 105375695
1-[(3-chloro-2-fluorophenyl)methyl]-2,5,5-trimethylpiperazine
CID 102862477
1-[(2-chloro-4-fluorophenyl)methyl]-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine;hydrochloride
CID 120898489

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-5,5-dimethylpiperazine?
The IUPAC name of 2-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-5,5-dimethylpiperazine (CID 64839722) is 2-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-5,5-dimethylpiperazine.
What is the SMILES notation for 2-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-5,5-dimethylpiperazine?
The canonical SMILES for 2-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-5,5-dimethylpiperazine is CC1(C)CN(Cc2ccc(F)cc2Cl)C(C(C)(C)C)CN1.
What is the InChIKey of 2-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-5,5-dimethylpiperazine?
The InChIKey is UCIAHRMCBGQWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClFN2/c1-16(2,3)15-9-20-17(4,5)11-21(15)10-12-6-7-13(19)8-14(12)18/h6-8,15,20H,9-11H2,1-5H3.
What are the key properties of 2-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-5,5-dimethylpiperazine?
2-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-5,5-dimethylpiperazine has a molecular weight of 312.86 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-5,5-dimethylpiperazine is sourced from PubChem (CID 64839722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).