1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-fluoropiperazine

C14H18F12N2O — CID 137474503

IUPAC1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-fluoropiperazine
SMILESCC(OC(C)C(F)(C(F)N1CCN(F)CC1)C(F)(F)F)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C14H18F12N2O/c1-7(29-8(2)12(18,19)9(15)13(20,21)22)11(17,14(23,24)25)10(16)27-3-5-28(26)6-4-27/h7-10H,3-6H2,1-2H3
InChIKeyYKADCPSHHCEIFB-UHFFFAOYSA-N
MW458.29 g/mol
LogP4.38
Rot. Bonds7

About 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-fluoropiperazine

1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-fluoropiperazine (PubChem CID 137474503) has the molecular formula C14H18F12N2O and a molecular weight of 458.29 g/mol. Its IUPAC name is 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-fluoropiperazine.

Molecular Properties

Compound Name1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-fluoropiperazine
PubChem CID137474503
Molecular FormulaC14H18F12N2O
Molecular Weight458.29 g/mol
Exact Mass458.12
IUPAC Name1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-fluoropiperazine
SMILESCC(OC(C)C(F)(C(F)N1CCN(F)CC1)C(F)(F)F)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C14H18F12N2O/c1-7(29-8(2)12(18,19)9(15)13(20,21)22)11(17,14(23,24)25)10(16)27-3-5-28(26)6-4-27/h7-10H,3-6H2,1-2H3
InChIKeyYKADCPSHHCEIFB-UHFFFAOYSA-N
XLogP4.38
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.29
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-fluoropiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-fluoropiperazine?
The IUPAC name of 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-fluoropiperazine (CID 137474503) is 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-fluoropiperazine.
What is the SMILES notation for 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-fluoropiperazine?
The canonical SMILES for 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-fluoropiperazine is CC(OC(C)C(F)(C(F)N1CCN(F)CC1)C(F)(F)F)C(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-fluoropiperazine?
The InChIKey is YKADCPSHHCEIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F12N2O/c1-7(29-8(2)12(18,19)9(15)13(20,21)22)11(17,14(23,24)25)10(16)27-3-5-28(26)6-4-27/h7-10H,3-6H2,1-2H3.
What are the key properties of 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-fluoropiperazine?
1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-fluoropiperazine has a molecular weight of 458.29 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]-4-fluoropiperazine is sourced from PubChem (CID 137474503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).