2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]-N-propan-2-ylpropan-1-amine;molecular hydrogen

C15H33F2N3O — CID 142596972

IUPAC2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]-N-propan-2-ylpropan-1-amine;molecular hydrogen
SMILESCC(C)NCC(F)(F)COCCCCN1CCN(C)CC1.[H][H]
InChIInChI=1S/C15H31F2N3O.H2/c1-14(2)18-12-15(16,17)13-21-11-5-4-6-20-9-7-19(3)8-10-20;/h14,18H,4-13H2,1-3H3;1H
InChIKeyVIBJJZWIAJDNIH-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.91
Rot. Bonds10

About 2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]-N-propan-2-ylpropan-1-amine;molecular hydrogen

2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]-N-propan-2-ylpropan-1-amine;molecular hydrogen (PubChem CID 142596972) has the molecular formula C15H33F2N3O and a molecular weight of 309.44 g/mol. Its IUPAC name is 2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]-N-propan-2-ylpropan-1-amine;molecular hydrogen.

Molecular Properties

Compound Name2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]-N-propan-2-ylpropan-1-amine;molecular hydrogen
PubChem CID142596972
Molecular FormulaC15H33F2N3O
Molecular Weight309.44 g/mol
Exact Mass309.26
IUPAC Name2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]-N-propan-2-ylpropan-1-amine;molecular hydrogen
SMILESCC(C)NCC(F)(F)COCCCCN1CCN(C)CC1.[H][H]
InChIInChI=1S/C15H31F2N3O.H2/c1-14(2)18-12-15(16,17)13-21-11-5-4-6-20-9-7-19(3)8-10-20;/h14,18H,4-13H2,1-3H3;1H
InChIKeyVIBJJZWIAJDNIH-UHFFFAOYSA-N
XLogP1.91
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.91
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]-N-propan-2-ylpropan-1-amine;molecular hydrogen?
The IUPAC name of 2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]-N-propan-2-ylpropan-1-amine;molecular hydrogen (CID 142596972) is 2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]-N-propan-2-ylpropan-1-amine;molecular hydrogen.
What is the SMILES notation for 2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]-N-propan-2-ylpropan-1-amine;molecular hydrogen?
The canonical SMILES for 2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]-N-propan-2-ylpropan-1-amine;molecular hydrogen is CC(C)NCC(F)(F)COCCCCN1CCN(C)CC1.[H][H].
What is the InChIKey of 2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]-N-propan-2-ylpropan-1-amine;molecular hydrogen?
The InChIKey is VIBJJZWIAJDNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31F2N3O.H2/c1-14(2)18-12-15(16,17)13-21-11-5-4-6-20-9-7-19(3)8-10-20;/h14,18H,4-13H2,1-3H3;1H.
What are the key properties of 2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]-N-propan-2-ylpropan-1-amine;molecular hydrogen?
2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]-N-propan-2-ylpropan-1-amine;molecular hydrogen has a molecular weight of 309.44 g/mol, XLogP of 1.91, 10 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]-N-propan-2-ylpropan-1-amine;molecular hydrogen is sourced from PubChem (CID 142596972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).