5-butan-2-yl-1-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethylpiperazine

C17H26ClFN2 — CID 64847095

IUPAC5-butan-2-yl-1-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethylpiperazine
SMILESCCC(C)C1CN(Cc2c(F)cccc2Cl)C(C)(C)CN1
InChIInChI=1S/C17H26ClFN2/c1-5-12(2)16-10-21(17(3,4)11-20-16)9-13-14(18)7-6-8-15(13)19/h6-8,12,16,20H,5,9-11H2,1-4H3
InChIKeyONMMBSRASPXETK-UHFFFAOYSA-N
MW312.86 g/mol
LogP4.08
Rot. Bonds4

About 5-butan-2-yl-1-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethylpiperazine

5-butan-2-yl-1-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethylpiperazine (PubChem CID 64847095) has the molecular formula C17H26ClFN2 and a molecular weight of 312.86 g/mol. Its IUPAC name is 5-butan-2-yl-1-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethylpiperazine.

Molecular Properties

Compound Name5-butan-2-yl-1-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethylpiperazine
PubChem CID64847095
Molecular FormulaC17H26ClFN2
Molecular Weight312.86 g/mol
Exact Mass312.18
IUPAC Name5-butan-2-yl-1-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethylpiperazine
SMILESCCC(C)C1CN(Cc2c(F)cccc2Cl)C(C)(C)CN1
InChIInChI=1S/C17H26ClFN2/c1-5-12(2)16-10-21(17(3,4)11-20-16)9-13-14(18)7-6-8-15(13)19/h6-8,12,16,20H,5,9-11H2,1-4H3
InChIKeyONMMBSRASPXETK-UHFFFAOYSA-N
XLogP4.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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

1-[(2-chloro-6-fluorophenyl)methyl]-2,2,5-trimethylpiperazine
CID 64843935
5-butan-2-yl-1-[(2-fluorophenyl)methyl]-2,2-dimethylpiperazine
CID 64848062
1-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethyl-5-propylpiperazine
CID 64838030
3-butan-2-yl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine
CID 64834310
5-butan-2-yl-1-[(2,4-difluorophenyl)methyl]-2,2-dimethylpiperazine
CID 64847869
5-butan-2-yl-2,2-dimethyl-1-(pyridin-4-ylmethyl)piperazine
CID 64848063
5-butan-2-yl-1-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethylpiperazine
CID 64847871
1-[(3-bromo-4-fluorophenyl)methyl]-5-butan-2-yl-2,2-dimethylpiperazine
CID 64847290
1-[(2-chloro-6-fluorophenyl)methyl]-2-ethyl-2,5-dimethylpiperazine
CID 64845519
5-butan-2-yl-1-[(4-fluoro-2-methylphenyl)methyl]-2,2-dimethylpiperazine
CID 114349591
5-butan-2-yl-1-(2,2-difluoroethyl)-2,2-dimethylpiperazine
CID 64849409
1-[(2-bromo-4-fluorophenyl)methyl]-5-butan-2-yl-2,2-dimethylpiperazine
CID 64847870

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-1-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethylpiperazine?
The IUPAC name of 5-butan-2-yl-1-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethylpiperazine (CID 64847095) is 5-butan-2-yl-1-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethylpiperazine.
What is the SMILES notation for 5-butan-2-yl-1-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethylpiperazine?
The canonical SMILES for 5-butan-2-yl-1-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethylpiperazine is CCC(C)C1CN(Cc2c(F)cccc2Cl)C(C)(C)CN1.
What is the InChIKey of 5-butan-2-yl-1-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethylpiperazine?
The InChIKey is ONMMBSRASPXETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClFN2/c1-5-12(2)16-10-21(17(3,4)11-20-16)9-13-14(18)7-6-8-15(13)19/h6-8,12,16,20H,5,9-11H2,1-4H3.
What are the key properties of 5-butan-2-yl-1-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethylpiperazine?
5-butan-2-yl-1-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethylpiperazine has a molecular weight of 312.86 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-1-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethylpiperazine is sourced from PubChem (CID 64847095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).