2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]propan-1-amine;ethane

C14H31F2N3O — CID 142390356

IUPAC2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]propan-1-amine;ethane
SMILESCC.CN1CCN(CCCCOCC(F)(F)CN)CC1
InChIInChI=1S/C12H25F2N3O.C2H6/c1-16-5-7-17(8-6-16)4-2-3-9-18-11-12(13,14)10-15;1-2/h2-11,15H2,1H3;1-2H3
InChIKeyNANVQZIUNPBICI-UHFFFAOYSA-N
MW295.42 g/mol
LogP1.65
Rot. Bonds8

About 2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]propan-1-amine;ethane

2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]propan-1-amine;ethane (PubChem CID 142390356) has the molecular formula C14H31F2N3O and a molecular weight of 295.42 g/mol. Its IUPAC name is 2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]propan-1-amine;ethane.

Molecular Properties

Compound Name2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]propan-1-amine;ethane
PubChem CID142390356
Molecular FormulaC14H31F2N3O
Molecular Weight295.42 g/mol
Exact Mass295.24
IUPAC Name2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]propan-1-amine;ethane
SMILESCC.CN1CCN(CCCCOCC(F)(F)CN)CC1
InChIInChI=1S/C12H25F2N3O.C2H6/c1-16-5-7-17(8-6-16)4-2-3-9-18-11-12(13,14)10-15;1-2/h2-11,15H2,1H3;1-2H3
InChIKeyNANVQZIUNPBICI-UHFFFAOYSA-N
XLogP1.65
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 51.65
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 2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]propan-1-amine;ethane?
The IUPAC name of 2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]propan-1-amine;ethane (CID 142390356) is 2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]propan-1-amine;ethane.
What is the SMILES notation for 2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]propan-1-amine;ethane?
The canonical SMILES for 2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]propan-1-amine;ethane is CC.CN1CCN(CCCCOCC(F)(F)CN)CC1.
What is the InChIKey of 2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]propan-1-amine;ethane?
The InChIKey is NANVQZIUNPBICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25F2N3O.C2H6/c1-16-5-7-17(8-6-16)4-2-3-9-18-11-12(13,14)10-15;1-2/h2-11,15H2,1H3;1-2H3.
What are the key properties of 2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]propan-1-amine;ethane?
2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]propan-1-amine;ethane has a molecular weight of 295.42 g/mol, XLogP of 1.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]propan-1-amine;ethane is sourced from PubChem (CID 142390356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).