2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]-N-methylpropan-1-amine;ethane

C21H49F2N3O2 — CID 142386107

IUPAC2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]-N-methylpropan-1-amine;ethane
SMILESCC.CC.CC.CNCC(F)(F)COCCCCN1CCN(CCOC)CC1
InChIInChI=1S/C15H31F2N3O2.3C2H6/c1-18-13-15(16,17)14-22-11-4-3-5-19-6-8-20(9-7-19)10-12-21-2;3*1-2/h18H,3-14H2,1-2H3;3*1-2H3
InChIKeyCYMOHBHHHRCXKU-UHFFFAOYSA-N
MW413.64 g/mol
LogP3.98
Rot. Bonds12

About 2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]-N-methylpropan-1-amine;ethane

2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]-N-methylpropan-1-amine;ethane (PubChem CID 142386107) has the molecular formula C21H49F2N3O2 and a molecular weight of 413.64 g/mol. Its IUPAC name is 2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]-N-methylpropan-1-amine;ethane.

Molecular Properties

Compound Name2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]-N-methylpropan-1-amine;ethane
PubChem CID142386107
Molecular FormulaC21H49F2N3O2
Molecular Weight413.64 g/mol
Exact Mass413.38
IUPAC Name2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]-N-methylpropan-1-amine;ethane
SMILESCC.CC.CC.CNCC(F)(F)COCCCCN1CCN(CCOC)CC1
InChIInChI=1S/C15H31F2N3O2.3C2H6/c1-18-13-15(16,17)14-22-11-4-3-5-19-6-8-20(9-7-19)10-12-21-2;3*1-2/h18H,3-14H2,1-2H3;3*1-2H3
InChIKeyCYMOHBHHHRCXKU-UHFFFAOYSA-N
XLogP3.98
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.64
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-methoxyethyl)piperazin-1-yl]butoxy]-N-methylpropan-1-amine;ethane?
The IUPAC name of 2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]-N-methylpropan-1-amine;ethane (CID 142386107) is 2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]-N-methylpropan-1-amine;ethane.
What is the SMILES notation for 2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]-N-methylpropan-1-amine;ethane?
The canonical SMILES for 2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]-N-methylpropan-1-amine;ethane is CC.CC.CC.CNCC(F)(F)COCCCCN1CCN(CCOC)CC1.
What is the InChIKey of 2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]-N-methylpropan-1-amine;ethane?
The InChIKey is CYMOHBHHHRCXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31F2N3O2.3C2H6/c1-18-13-15(16,17)14-22-11-4-3-5-19-6-8-20(9-7-19)10-12-21-2;3*1-2/h18H,3-14H2,1-2H3;3*1-2H3.
What are the key properties of 2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]-N-methylpropan-1-amine;ethane?
2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]-N-methylpropan-1-amine;ethane has a molecular weight of 413.64 g/mol, XLogP of 3.98, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]-N-methylpropan-1-amine;ethane is sourced from PubChem (CID 142386107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).