1-methyl-4-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]piperazine

C12H17F9N2O — CID 130418459

IUPAC1-methyl-4-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]piperazine
SMILESCN1CCN(C(F)C(F)(F)COCC(F)(F)C(F)C(F)(F)F)CC1
InChIInChI=1S/C12H17F9N2O/c1-22-2-4-23(5-3-22)9(14)11(17,18)7-24-6-10(15,16)8(13)12(19,20)21/h8-9H,2-7H2,1H3
InChIKeyWXGRJFMKVQZSLZ-UHFFFAOYSA-N
MW376.26 g/mol
LogP2.72
Rot. Bonds7

About 1-methyl-4-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]piperazine

1-methyl-4-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]piperazine (PubChem CID 130418459) has the molecular formula C12H17F9N2O and a molecular weight of 376.26 g/mol. Its IUPAC name is 1-methyl-4-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]piperazine
PubChem CID130418459
Molecular FormulaC12H17F9N2O
Molecular Weight376.26 g/mol
Exact Mass376.12
IUPAC Name1-methyl-4-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]piperazine
SMILESCN1CCN(C(F)C(F)(F)COCC(F)(F)C(F)C(F)(F)F)CC1
InChIInChI=1S/C12H17F9N2O/c1-22-2-4-23(5-3-22)9(14)11(17,18)7-24-6-10(15,16)8(13)12(19,20)21/h8-9H,2-7H2,1H3
InChIKeyWXGRJFMKVQZSLZ-UHFFFAOYSA-N
XLogP2.72
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.26
LogP ≤ 52.72
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-(1-Methylpiperazin-4-yl)-3-(2,2,3,3-tetra-fluoropropyloxy)propane-2-thiol
CID 129751153
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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]piperazine?
The IUPAC name of 1-methyl-4-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]piperazine (CID 130418459) is 1-methyl-4-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]piperazine.
What is the SMILES notation for 1-methyl-4-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]piperazine?
The canonical SMILES for 1-methyl-4-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]piperazine is CN1CCN(C(F)C(F)(F)COCC(F)(F)C(F)C(F)(F)F)CC1.
What is the InChIKey of 1-methyl-4-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]piperazine?
The InChIKey is WXGRJFMKVQZSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F9N2O/c1-22-2-4-23(5-3-22)9(14)11(17,18)7-24-6-10(15,16)8(13)12(19,20)21/h8-9H,2-7H2,1H3.
What are the key properties of 1-methyl-4-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]piperazine?
1-methyl-4-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]piperazine has a molecular weight of 376.26 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]piperazine is sourced from PubChem (CID 130418459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).