2,2-difluoro-8-(4-methylpiperazin-1-yl)octan-1-amine;ethane

C15H33F2N3 — CID 142386293

IUPAC2,2-difluoro-8-(4-methylpiperazin-1-yl)octan-1-amine;ethane
SMILESCC.CN1CCN(CCCCCCC(F)(F)CN)CC1
InChIInChI=1S/C13H27F2N3.C2H6/c1-17-8-10-18(11-9-17)7-5-3-2-4-6-13(14,15)12-16;1-2/h2-12,16H2,1H3;1-2H3
InChIKeyBKXMEKGVYVTRAC-UHFFFAOYSA-N
MW293.45 g/mol
LogP2.80
Rot. Bonds8

About 2,2-difluoro-8-(4-methylpiperazin-1-yl)octan-1-amine;ethane

2,2-difluoro-8-(4-methylpiperazin-1-yl)octan-1-amine;ethane (PubChem CID 142386293) has the molecular formula C15H33F2N3 and a molecular weight of 293.45 g/mol. Its IUPAC name is 2,2-difluoro-8-(4-methylpiperazin-1-yl)octan-1-amine;ethane.

Molecular Properties

Compound Name2,2-difluoro-8-(4-methylpiperazin-1-yl)octan-1-amine;ethane
PubChem CID142386293
Molecular FormulaC15H33F2N3
Molecular Weight293.45 g/mol
Exact Mass293.26
IUPAC Name2,2-difluoro-8-(4-methylpiperazin-1-yl)octan-1-amine;ethane
SMILESCC.CN1CCN(CCCCCCC(F)(F)CN)CC1
InChIInChI=1S/C13H27F2N3.C2H6/c1-17-8-10-18(11-9-17)7-5-3-2-4-6-13(14,15)12-16;1-2/h2-12,16H2,1H3;1-2H3
InChIKeyBKXMEKGVYVTRAC-UHFFFAOYSA-N
XLogP2.80
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-5-(4-methylpiperazin-1-yl)pentan-1-amine
CID 65256580
ethane;1-methyl-4-(3,3,3-trifluoropropyl)piperazine
CID 145006572
4-(4-methylpiperazin-1-yl)butan-1-amine;hydrochloride
CID 174573387
1-(9-bromononyl)-4-methylpiperazine
CID 105343553
ethane;1-methyl-4-pentylpiperazine
CID 145099418
2,2-difluoro-4-piperidin-1-ylbutan-1-amine
CID 69130450
7-(4-methylpiperazin-1-yl)heptane-1-thiol
CID 144712055
10-(4-methylpiperazin-1-yl)decan-1-ol;12-(4-methylpiperazin-1-yl)dodecan-1-ol
CID 22218533
ethane;N-methyl-5-(4-methylpiperazin-1-yl)pentan-1-amine
CID 165116575
N'-hydroxy-2,2-dimethyl-6-(4-methylpiperazin-1-yl)hexanimidamide
CID 106710684
1-methyl-4-(4-piperidin-1-ylbutyl)piperazine
CID 54547768
acetylene;1-methyl-4-octylpiperazine
CID 144712197

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-8-(4-methylpiperazin-1-yl)octan-1-amine;ethane?
The IUPAC name of 2,2-difluoro-8-(4-methylpiperazin-1-yl)octan-1-amine;ethane (CID 142386293) is 2,2-difluoro-8-(4-methylpiperazin-1-yl)octan-1-amine;ethane.
What is the SMILES notation for 2,2-difluoro-8-(4-methylpiperazin-1-yl)octan-1-amine;ethane?
The canonical SMILES for 2,2-difluoro-8-(4-methylpiperazin-1-yl)octan-1-amine;ethane is CC.CN1CCN(CCCCCCC(F)(F)CN)CC1.
What is the InChIKey of 2,2-difluoro-8-(4-methylpiperazin-1-yl)octan-1-amine;ethane?
The InChIKey is BKXMEKGVYVTRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27F2N3.C2H6/c1-17-8-10-18(11-9-17)7-5-3-2-4-6-13(14,15)12-16;1-2/h2-12,16H2,1H3;1-2H3.
What are the key properties of 2,2-difluoro-8-(4-methylpiperazin-1-yl)octan-1-amine;ethane?
2,2-difluoro-8-(4-methylpiperazin-1-yl)octan-1-amine;ethane has a molecular weight of 293.45 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-8-(4-methylpiperazin-1-yl)octan-1-amine;ethane is sourced from PubChem (CID 142386293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).