1-[(3S)-1,2-difluoro-3-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxy-2-(trifluoromethyl)butyl]-4-methylpiperazine

C15H21F11N2O — CID 130418415

IUPAC1-[(3S)-1,2-difluoro-3-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxy-2-(trifluoromethyl)butyl]-4-methylpiperazine
SMILESCC(O[C@@H](C)C(F)(C(F)N1CCN(C)CC1)C(F)(F)F)C(F)(F)[C@@H](F)C(F)(F)F
InChIInChI=1S/C15H21F11N2O/c1-8(29-9(2)13(19,20)10(16)14(21,22)23)12(18,15(24,25)26)11(17)28-6-4-27(3)5-7-28/h8-11H,4-7H2,1-3H3/t8-,9?,10+,11?,12?/m0/s1
InChIKeyRPBBNBXQAXGOLP-AJLKTMKOSA-N
MW454.32 g/mol
LogP4.13
Rot. Bonds7

About 1-[(3S)-1,2-difluoro-3-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxy-2-(trifluoromethyl)butyl]-4-methylpiperazine

1-[(3S)-1,2-difluoro-3-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxy-2-(trifluoromethyl)butyl]-4-methylpiperazine (PubChem CID 130418415) has the molecular formula C15H21F11N2O and a molecular weight of 454.32 g/mol. Its IUPAC name is 1-[(3S)-1,2-difluoro-3-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxy-2-(trifluoromethyl)butyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(3S)-1,2-difluoro-3-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxy-2-(trifluoromethyl)butyl]-4-methylpiperazine
PubChem CID130418415
Molecular FormulaC15H21F11N2O
Molecular Weight454.32 g/mol
Exact Mass454.15
IUPAC Name1-[(3S)-1,2-difluoro-3-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxy-2-(trifluoromethyl)butyl]-4-methylpiperazine
SMILESCC(O[C@@H](C)C(F)(C(F)N1CCN(C)CC1)C(F)(F)F)C(F)(F)[C@@H](F)C(F)(F)F
InChIInChI=1S/C15H21F11N2O/c1-8(29-9(2)13(19,20)10(16)14(21,22)23)12(18,15(24,25)26)11(17)28-6-4-27(3)5-7-28/h8-11H,4-7H2,1-3H3/t8-,9?,10+,11?,12?/m0/s1
InChIKeyRPBBNBXQAXGOLP-AJLKTMKOSA-N
XLogP4.13
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.32
LogP ≤ 54.13
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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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,2-difluoro-3-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxy-2-(trifluoromethyl)butyl]-4-methylpiperazine?
The IUPAC name of 1-[(3S)-1,2-difluoro-3-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxy-2-(trifluoromethyl)butyl]-4-methylpiperazine (CID 130418415) is 1-[(3S)-1,2-difluoro-3-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxy-2-(trifluoromethyl)butyl]-4-methylpiperazine.
What is the SMILES notation for 1-[(3S)-1,2-difluoro-3-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxy-2-(trifluoromethyl)butyl]-4-methylpiperazine?
The canonical SMILES for 1-[(3S)-1,2-difluoro-3-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxy-2-(trifluoromethyl)butyl]-4-methylpiperazine is CC(O[C@@H](C)C(F)(C(F)N1CCN(C)CC1)C(F)(F)F)C(F)(F)[C@@H](F)C(F)(F)F.
What is the InChIKey of 1-[(3S)-1,2-difluoro-3-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxy-2-(trifluoromethyl)butyl]-4-methylpiperazine?
The InChIKey is RPBBNBXQAXGOLP-AJLKTMKOSA-N. The full InChI is InChI=1S/C15H21F11N2O/c1-8(29-9(2)13(19,20)10(16)14(21,22)23)12(18,15(24,25)26)11(17)28-6-4-27(3)5-7-28/h8-11H,4-7H2,1-3H3/t8-,9?,10+,11?,12?/m0/s1.
What are the key properties of 1-[(3S)-1,2-difluoro-3-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxy-2-(trifluoromethyl)butyl]-4-methylpiperazine?
1-[(3S)-1,2-difluoro-3-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxy-2-(trifluoromethyl)butyl]-4-methylpiperazine has a molecular weight of 454.32 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,2-difluoro-3-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxy-2-(trifluoromethyl)butyl]-4-methylpiperazine is sourced from PubChem (CID 130418415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).