1-[1,2-difluoro-2-(fluoromethyl)-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-4-(trifluoromethyl)piperazine;ethane

C15H22F12N2O — CID 145366151

IUPAC1-[1,2-difluoro-2-(fluoromethyl)-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-4-(trifluoromethyl)piperazine;ethane
SMILESCC.FCC(F)(COCC(F)(F)C(F)C(F)(F)F)C(F)N1CCN(C(F)(F)F)CC1
InChIInChI=1S/C13H16F12N2O.C2H6/c14-5-10(17,6-28-7-11(18,19)8(15)12(20,21)22)9(16)26-1-3-27(4-2-26)13(23,24)25;1-2/h8-9H,1-7H2;1-2H3
InChIKeyCKOHPCFTMSRQNZ-UHFFFAOYSA-N
MW474.33 g/mol
LogP4.68
Rot. Bonds8

About 1-[1,2-difluoro-2-(fluoromethyl)-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-4-(trifluoromethyl)piperazine;ethane

1-[1,2-difluoro-2-(fluoromethyl)-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-4-(trifluoromethyl)piperazine;ethane (PubChem CID 145366151) has the molecular formula C15H22F12N2O and a molecular weight of 474.33 g/mol. Its IUPAC name is 1-[1,2-difluoro-2-(fluoromethyl)-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-4-(trifluoromethyl)piperazine;ethane.

Molecular Properties

Compound Name1-[1,2-difluoro-2-(fluoromethyl)-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-4-(trifluoromethyl)piperazine;ethane
PubChem CID145366151
Molecular FormulaC15H22F12N2O
Molecular Weight474.33 g/mol
Exact Mass474.15
IUPAC Name1-[1,2-difluoro-2-(fluoromethyl)-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-4-(trifluoromethyl)piperazine;ethane
SMILESCC.FCC(F)(COCC(F)(F)C(F)C(F)(F)F)C(F)N1CCN(C(F)(F)F)CC1
InChIInChI=1S/C13H16F12N2O.C2H6/c14-5-10(17,6-28-7-11(18,19)8(15)12(20,21)22)9(16)26-1-3-27(4-2-26)13(23,24)25;1-2/h8-9H,1-7H2;1-2H3
InChIKeyCKOHPCFTMSRQNZ-UHFFFAOYSA-N
XLogP4.68
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.33
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-4-(2,2,3,3,3-pentafluoro-1-methoxypropyl)piperazine
CID 60043336
1-Methyl-4-[3-(trifluoromethoxy)propyl]piperazine
CID 89986350
1-[1,2,2-Trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-4-(trifluoromethyl)piperazine
CID 130418339
1-[1,1,1,3,3-Pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]-4-(trifluoromethyl)piperazine
CID 130418359
1-[1,2,3,3,3-Pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]-4-(trifluoromethyl)piperazine
CID 130418364
1-[1,2,2-Trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]-4-(trifluoromethyl)piperazine
CID 130418391
1-[1,2-Difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-(trifluoromethyl)piperazine
CID 130418397
1-Methyl-4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]piperazine
CID 130418401
1-[3,3-Difluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]-4-(trifluoromethyl)piperazine
CID 130418411
1-[(3S)-1,2-difluoro-3-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxy-2-(trifluoromethyl)butyl]-4-methylpiperazine
CID 130418415
1-[1,1,1,3,3-Pentafluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]-4-(trifluoromethyl)piperazine
CID 130418438
1-Methyl-4-[1,1,1,3,3-pentafluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]piperazine
CID 130418442

Frequently Asked Questions

What is the IUPAC name of 1-[1,2-difluoro-2-(fluoromethyl)-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-4-(trifluoromethyl)piperazine;ethane?
The IUPAC name of 1-[1,2-difluoro-2-(fluoromethyl)-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-4-(trifluoromethyl)piperazine;ethane (CID 145366151) is 1-[1,2-difluoro-2-(fluoromethyl)-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-4-(trifluoromethyl)piperazine;ethane.
What is the SMILES notation for 1-[1,2-difluoro-2-(fluoromethyl)-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-4-(trifluoromethyl)piperazine;ethane?
The canonical SMILES for 1-[1,2-difluoro-2-(fluoromethyl)-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-4-(trifluoromethyl)piperazine;ethane is CC.FCC(F)(COCC(F)(F)C(F)C(F)(F)F)C(F)N1CCN(C(F)(F)F)CC1.
What is the InChIKey of 1-[1,2-difluoro-2-(fluoromethyl)-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-4-(trifluoromethyl)piperazine;ethane?
The InChIKey is CKOHPCFTMSRQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F12N2O.C2H6/c14-5-10(17,6-28-7-11(18,19)8(15)12(20,21)22)9(16)26-1-3-27(4-2-26)13(23,24)25;1-2/h8-9H,1-7H2;1-2H3.
What are the key properties of 1-[1,2-difluoro-2-(fluoromethyl)-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-4-(trifluoromethyl)piperazine;ethane?
1-[1,2-difluoro-2-(fluoromethyl)-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-4-(trifluoromethyl)piperazine;ethane has a molecular weight of 474.33 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,2-difluoro-2-(fluoromethyl)-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-4-(trifluoromethyl)piperazine;ethane is sourced from PubChem (CID 145366151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).