1-[4-(2,2-difluoro-3-methoxypropoxy)butyl]piperazine;ethane

C14H30F2N2O2 — CID 142368046

IUPAC1-[4-(2,2-difluoro-3-methoxypropoxy)butyl]piperazine;ethane
SMILESCC.COCC(F)(F)COCCCCN1CCNCC1
InChIInChI=1S/C12H24F2N2O2.C2H6/c1-17-10-12(13,14)11-18-9-3-2-6-16-7-4-15-5-8-16;1-2/h15H,2-11H2,1H3;1-2H3
InChIKeyNQFRLTWOHKDSAF-UHFFFAOYSA-N
MW296.40 g/mol
LogP2.00
Rot. Bonds9

About 1-[4-(2,2-difluoro-3-methoxypropoxy)butyl]piperazine;ethane

1-[4-(2,2-difluoro-3-methoxypropoxy)butyl]piperazine;ethane (PubChem CID 142368046) has the molecular formula C14H30F2N2O2 and a molecular weight of 296.40 g/mol. Its IUPAC name is 1-[4-(2,2-difluoro-3-methoxypropoxy)butyl]piperazine;ethane.

Molecular Properties

Compound Name1-[4-(2,2-difluoro-3-methoxypropoxy)butyl]piperazine;ethane
PubChem CID142368046
Molecular FormulaC14H30F2N2O2
Molecular Weight296.40 g/mol
Exact Mass296.23
IUPAC Name1-[4-(2,2-difluoro-3-methoxypropoxy)butyl]piperazine;ethane
SMILESCC.COCC(F)(F)COCCCCN1CCNCC1
InChIInChI=1S/C12H24F2N2O2.C2H6/c1-17-10-12(13,14)11-18-9-3-2-6-16-7-4-15-5-8-16;1-2/h15H,2-11H2,1H3;1-2H3
InChIKeyNQFRLTWOHKDSAF-UHFFFAOYSA-N
XLogP2.00
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-difluoro-3-methoxypropoxy)butyl]piperazine;ethane?
The IUPAC name of 1-[4-(2,2-difluoro-3-methoxypropoxy)butyl]piperazine;ethane (CID 142368046) is 1-[4-(2,2-difluoro-3-methoxypropoxy)butyl]piperazine;ethane.
What is the SMILES notation for 1-[4-(2,2-difluoro-3-methoxypropoxy)butyl]piperazine;ethane?
The canonical SMILES for 1-[4-(2,2-difluoro-3-methoxypropoxy)butyl]piperazine;ethane is CC.COCC(F)(F)COCCCCN1CCNCC1.
What is the InChIKey of 1-[4-(2,2-difluoro-3-methoxypropoxy)butyl]piperazine;ethane?
The InChIKey is NQFRLTWOHKDSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F2N2O2.C2H6/c1-17-10-12(13,14)11-18-9-3-2-6-16-7-4-15-5-8-16;1-2/h15H,2-11H2,1H3;1-2H3.
What are the key properties of 1-[4-(2,2-difluoro-3-methoxypropoxy)butyl]piperazine;ethane?
1-[4-(2,2-difluoro-3-methoxypropoxy)butyl]piperazine;ethane has a molecular weight of 296.40 g/mol, XLogP of 2.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-difluoro-3-methoxypropoxy)butyl]piperazine;ethane is sourced from PubChem (CID 142368046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).