1-(2,2-difluoroethyl)-4-[5-[4-(2-fluoroethyl)piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperazine

C20H39F3N4 — CID 138743272

IUPAC1-(2,2-difluoroethyl)-4-[5-[4-(2-fluoroethyl)piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperazine
SMILESCC(C)(CCC(C)(C)N1CCN(CC(F)F)CC1)N1CCN(CCF)CC1
InChIInChI=1S/C20H39F3N4/c1-19(2,26-13-9-24(8-7-21)10-14-26)5-6-20(3,4)27-15-11-25(12-16-27)17-18(22)23/h18H,5-17H2,1-4H3
InChIKeyVWSXGOBJHBVKBW-UHFFFAOYSA-N
MW392.55 g/mol
LogP2.79
Rot. Bonds9

About 1-(2,2-difluoroethyl)-4-[5-[4-(2-fluoroethyl)piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperazine

1-(2,2-difluoroethyl)-4-[5-[4-(2-fluoroethyl)piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperazine (PubChem CID 138743272) has the molecular formula C20H39F3N4 and a molecular weight of 392.55 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-4-[5-[4-(2-fluoroethyl)piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperazine.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-4-[5-[4-(2-fluoroethyl)piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperazine
PubChem CID138743272
Molecular FormulaC20H39F3N4
Molecular Weight392.55 g/mol
Exact Mass392.31
IUPAC Name1-(2,2-difluoroethyl)-4-[5-[4-(2-fluoroethyl)piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperazine
SMILESCC(C)(CCC(C)(C)N1CCN(CC(F)F)CC1)N1CCN(CCF)CC1
InChIInChI=1S/C20H39F3N4/c1-19(2,26-13-9-24(8-7-21)10-14-26)5-6-20(3,4)27-15-11-25(12-16-27)17-18(22)23/h18H,5-17H2,1-4H3
InChIKeyVWSXGOBJHBVKBW-UHFFFAOYSA-N
XLogP2.79
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-4-[5-[4-(2-fluoroethyl)piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperazine?
The IUPAC name of 1-(2,2-difluoroethyl)-4-[5-[4-(2-fluoroethyl)piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperazine (CID 138743272) is 1-(2,2-difluoroethyl)-4-[5-[4-(2-fluoroethyl)piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperazine.
What is the SMILES notation for 1-(2,2-difluoroethyl)-4-[5-[4-(2-fluoroethyl)piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperazine?
The canonical SMILES for 1-(2,2-difluoroethyl)-4-[5-[4-(2-fluoroethyl)piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperazine is CC(C)(CCC(C)(C)N1CCN(CC(F)F)CC1)N1CCN(CCF)CC1.
What is the InChIKey of 1-(2,2-difluoroethyl)-4-[5-[4-(2-fluoroethyl)piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperazine?
The InChIKey is VWSXGOBJHBVKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39F3N4/c1-19(2,26-13-9-24(8-7-21)10-14-26)5-6-20(3,4)27-15-11-25(12-16-27)17-18(22)23/h18H,5-17H2,1-4H3.
What are the key properties of 1-(2,2-difluoroethyl)-4-[5-[4-(2-fluoroethyl)piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperazine?
1-(2,2-difluoroethyl)-4-[5-[4-(2-fluoroethyl)piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperazine has a molecular weight of 392.55 g/mol, XLogP of 2.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-4-[5-[4-(2-fluoroethyl)piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperazine is sourced from PubChem (CID 138743272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).