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

C13H27F2N3O — CID 146978068

IUPAC2,2-difluoro-N-methyl-3-[4-(4-methylpiperazin-1-yl)butoxy]propan-1-amine
SMILESCNCC(F)(F)COCCCCN1CCN(C)CC1
InChIInChI=1S/C13H27F2N3O/c1-16-11-13(14,15)12-19-10-4-3-5-18-8-6-17(2)7-9-18/h16H,3-12H2,1-2H3
InChIKeyANTGMRNPBCJSFU-UHFFFAOYSA-N
MW279.38 g/mol
LogP0.89
Rot. Bonds9

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

2,2-difluoro-N-methyl-3-[4-(4-methylpiperazin-1-yl)butoxy]propan-1-amine (PubChem CID 146978068) has the molecular formula C13H27F2N3O and a molecular weight of 279.38 g/mol. Its IUPAC name is 2,2-difluoro-N-methyl-3-[4-(4-methylpiperazin-1-yl)butoxy]propan-1-amine.

Molecular Properties

Compound Name2,2-difluoro-N-methyl-3-[4-(4-methylpiperazin-1-yl)butoxy]propan-1-amine
PubChem CID146978068
Molecular FormulaC13H27F2N3O
Molecular Weight279.38 g/mol
Exact Mass279.21
IUPAC Name2,2-difluoro-N-methyl-3-[4-(4-methylpiperazin-1-yl)butoxy]propan-1-amine
SMILESCNCC(F)(F)COCCCCN1CCN(C)CC1
InChIInChI=1S/C13H27F2N3O/c1-16-11-13(14,15)12-19-10-4-3-5-18-8-6-17(2)7-9-18/h16H,3-12H2,1-2H3
InChIKeyANTGMRNPBCJSFU-UHFFFAOYSA-N
XLogP0.89
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 50.89
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-N-methyl-3-[4-(4-methylpiperazin-1-yl)butoxy]propan-1-amine?
The IUPAC name of 2,2-difluoro-N-methyl-3-[4-(4-methylpiperazin-1-yl)butoxy]propan-1-amine (CID 146978068) is 2,2-difluoro-N-methyl-3-[4-(4-methylpiperazin-1-yl)butoxy]propan-1-amine.
What is the SMILES notation for 2,2-difluoro-N-methyl-3-[4-(4-methylpiperazin-1-yl)butoxy]propan-1-amine?
The canonical SMILES for 2,2-difluoro-N-methyl-3-[4-(4-methylpiperazin-1-yl)butoxy]propan-1-amine is CNCC(F)(F)COCCCCN1CCN(C)CC1.
What is the InChIKey of 2,2-difluoro-N-methyl-3-[4-(4-methylpiperazin-1-yl)butoxy]propan-1-amine?
The InChIKey is ANTGMRNPBCJSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27F2N3O/c1-16-11-13(14,15)12-19-10-4-3-5-18-8-6-17(2)7-9-18/h16H,3-12H2,1-2H3.
What are the key properties of 2,2-difluoro-N-methyl-3-[4-(4-methylpiperazin-1-yl)butoxy]propan-1-amine?
2,2-difluoro-N-methyl-3-[4-(4-methylpiperazin-1-yl)butoxy]propan-1-amine has a molecular weight of 279.38 g/mol, XLogP of 0.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-methyl-3-[4-(4-methylpiperazin-1-yl)butoxy]propan-1-amine is sourced from PubChem (CID 146978068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).