3-[4-(2,2-difluoro-5-methylhexyl)-2,6-dimethylpiperazin-1-yl]-N-methylprop-1-en-2-amine;ethane

C19H39F2N3 — CID 170569354

IUPAC3-[4-(2,2-difluoro-5-methylhexyl)-2,6-dimethylpiperazin-1-yl]-N-methylprop-1-en-2-amine;ethane
SMILESC=C(CN1C(C)CN(CC(F)(F)CCC(C)C)CC1C)NC.CC
InChIInChI=1S/C17H33F2N3.C2H6/c1-13(2)7-8-17(18,19)12-21-10-15(4)22(16(5)11-21)9-14(3)20-6;1-2/h13,15-16,20H,3,7-12H2,1-2,4-6H3;1-2H3
InChIKeyWMPCJZGLVOHASW-UHFFFAOYSA-N
MW347.54 g/mol
LogP4.21
Rot. Bonds8

About 3-[4-(2,2-difluoro-5-methylhexyl)-2,6-dimethylpiperazin-1-yl]-N-methylprop-1-en-2-amine;ethane

3-[4-(2,2-difluoro-5-methylhexyl)-2,6-dimethylpiperazin-1-yl]-N-methylprop-1-en-2-amine;ethane (PubChem CID 170569354) has the molecular formula C19H39F2N3 and a molecular weight of 347.54 g/mol. Its IUPAC name is 3-[4-(2,2-difluoro-5-methylhexyl)-2,6-dimethylpiperazin-1-yl]-N-methylprop-1-en-2-amine;ethane.

Molecular Properties

Compound Name3-[4-(2,2-difluoro-5-methylhexyl)-2,6-dimethylpiperazin-1-yl]-N-methylprop-1-en-2-amine;ethane
PubChem CID170569354
Molecular FormulaC19H39F2N3
Molecular Weight347.54 g/mol
Exact Mass347.31
IUPAC Name3-[4-(2,2-difluoro-5-methylhexyl)-2,6-dimethylpiperazin-1-yl]-N-methylprop-1-en-2-amine;ethane
SMILESC=C(CN1C(C)CN(CC(F)(F)CCC(C)C)CC1C)NC.CC
InChIInChI=1S/C17H33F2N3.C2H6/c1-13(2)7-8-17(18,19)12-21-10-15(4)22(16(5)11-21)9-14(3)20-6;1-2/h13,15-16,20H,3,7-12H2,1-2,4-6H3;1-2H3
InChIKeyWMPCJZGLVOHASW-UHFFFAOYSA-N
XLogP4.21
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.54
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-(2,2-difluoro-5-methylhexyl)-2,6-dimethylpiperazin-1-yl]-N-methylprop-1-en-2-amine;ethane with MolForge

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Related Compounds

N-(3,3-difluorobut-1-en-2-yl)-5-methylpiperidin-3-amine
CID 169691394
3-[4-(2,2-difluoro-5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine
CID 170569223
3-(3,3-difluoropiperidin-1-yl)-N-propan-2-ylprop-1-en-2-amine;2-methylhexane
CID 170569254
3-[4-(5-methylhexyl)-3-(trifluoromethyl)piperazin-1-yl]-N-propan-2-ylprop-1-en-2-amine
CID 170569295
3-[4-(1,1-difluoro-5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine
CID 170569319
3-[4-fluoro-4-(5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine
CID 170569417
3-[3,3-difluoro-4-(5-methylhexyl)piperidin-1-yl]-N-propan-2-ylprop-1-en-2-amine
CID 170569488
2-N,5-dimethyl-1-N-[2-[3-(methylamino)prop-1-en-2-ylamino]but-3-enyl]-1-N-(2,2,2-trifluoroethyl)hept-6-ene-1,2,6-triamine
CID 174259071
N-prop-2-enyl-2-[3-(trifluoromethyl)piperidin-1-yl]propan-1-amine
CID 62556590
N-but-1-en-2-yl-5-(trifluoromethyl)piperidin-3-amine
CID 142586354
3-(3,3-difluoropiperidin-1-yl)-N-propan-2-ylprop-1-en-2-amine
CID 170569255
3-[4-(2,2-difluoro-5-methylhexyl)-2,6-dimethylpiperazin-1-yl]-N-methylprop-1-en-2-amine
CID 170569355

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-difluoro-5-methylhexyl)-2,6-dimethylpiperazin-1-yl]-N-methylprop-1-en-2-amine;ethane?
The IUPAC name of 3-[4-(2,2-difluoro-5-methylhexyl)-2,6-dimethylpiperazin-1-yl]-N-methylprop-1-en-2-amine;ethane (CID 170569354) is 3-[4-(2,2-difluoro-5-methylhexyl)-2,6-dimethylpiperazin-1-yl]-N-methylprop-1-en-2-amine;ethane.
What is the SMILES notation for 3-[4-(2,2-difluoro-5-methylhexyl)-2,6-dimethylpiperazin-1-yl]-N-methylprop-1-en-2-amine;ethane?
The canonical SMILES for 3-[4-(2,2-difluoro-5-methylhexyl)-2,6-dimethylpiperazin-1-yl]-N-methylprop-1-en-2-amine;ethane is C=C(CN1C(C)CN(CC(F)(F)CCC(C)C)CC1C)NC.CC.
What is the InChIKey of 3-[4-(2,2-difluoro-5-methylhexyl)-2,6-dimethylpiperazin-1-yl]-N-methylprop-1-en-2-amine;ethane?
The InChIKey is WMPCJZGLVOHASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33F2N3.C2H6/c1-13(2)7-8-17(18,19)12-21-10-15(4)22(16(5)11-21)9-14(3)20-6;1-2/h13,15-16,20H,3,7-12H2,1-2,4-6H3;1-2H3.
What are the key properties of 3-[4-(2,2-difluoro-5-methylhexyl)-2,6-dimethylpiperazin-1-yl]-N-methylprop-1-en-2-amine;ethane?
3-[4-(2,2-difluoro-5-methylhexyl)-2,6-dimethylpiperazin-1-yl]-N-methylprop-1-en-2-amine;ethane has a molecular weight of 347.54 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-difluoro-5-methylhexyl)-2,6-dimethylpiperazin-1-yl]-N-methylprop-1-en-2-amine;ethane is sourced from PubChem (CID 170569354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).