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

C17H35F2N3O — CID 139572056

IUPAC2,2-difluoro-N-propan-2-yl-3-[4-(4-propan-2-ylpiperazin-1-yl)butoxy]propan-1-amine
SMILESCC(C)NCC(F)(F)COCCCCN1CCN(C(C)C)CC1
InChIInChI=1S/C17H35F2N3O/c1-15(2)20-13-17(18,19)14-23-12-6-5-7-21-8-10-22(11-9-21)16(3)4/h15-16,20H,5-14H2,1-4H3
InChIKeyRQLMZWGVBCCXOM-UHFFFAOYSA-N
MW335.48 g/mol
LogP2.44
Rot. Bonds11

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

2,2-difluoro-N-propan-2-yl-3-[4-(4-propan-2-ylpiperazin-1-yl)butoxy]propan-1-amine (PubChem CID 139572056) has the molecular formula C17H35F2N3O and a molecular weight of 335.48 g/mol. Its IUPAC name is 2,2-difluoro-N-propan-2-yl-3-[4-(4-propan-2-ylpiperazin-1-yl)butoxy]propan-1-amine.

Molecular Properties

Compound Name2,2-difluoro-N-propan-2-yl-3-[4-(4-propan-2-ylpiperazin-1-yl)butoxy]propan-1-amine
PubChem CID139572056
Molecular FormulaC17H35F2N3O
Molecular Weight335.48 g/mol
Exact Mass335.27
IUPAC Name2,2-difluoro-N-propan-2-yl-3-[4-(4-propan-2-ylpiperazin-1-yl)butoxy]propan-1-amine
SMILESCC(C)NCC(F)(F)COCCCCN1CCN(C(C)C)CC1
InChIInChI=1S/C17H35F2N3O/c1-15(2)20-13-17(18,19)14-23-12-6-5-7-21-8-10-22(11-9-21)16(3)4/h15-16,20H,5-14H2,1-4H3
InChIKeyRQLMZWGVBCCXOM-UHFFFAOYSA-N
XLogP2.44
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.48
LogP ≤ 52.44
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-propan-2-yl-3-[4-(4-propan-2-ylpiperazin-1-yl)butoxy]propan-1-amine?
The IUPAC name of 2,2-difluoro-N-propan-2-yl-3-[4-(4-propan-2-ylpiperazin-1-yl)butoxy]propan-1-amine (CID 139572056) is 2,2-difluoro-N-propan-2-yl-3-[4-(4-propan-2-ylpiperazin-1-yl)butoxy]propan-1-amine.
What is the SMILES notation for 2,2-difluoro-N-propan-2-yl-3-[4-(4-propan-2-ylpiperazin-1-yl)butoxy]propan-1-amine?
The canonical SMILES for 2,2-difluoro-N-propan-2-yl-3-[4-(4-propan-2-ylpiperazin-1-yl)butoxy]propan-1-amine is CC(C)NCC(F)(F)COCCCCN1CCN(C(C)C)CC1.
What is the InChIKey of 2,2-difluoro-N-propan-2-yl-3-[4-(4-propan-2-ylpiperazin-1-yl)butoxy]propan-1-amine?
The InChIKey is RQLMZWGVBCCXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35F2N3O/c1-15(2)20-13-17(18,19)14-23-12-6-5-7-21-8-10-22(11-9-21)16(3)4/h15-16,20H,5-14H2,1-4H3.
What are the key properties of 2,2-difluoro-N-propan-2-yl-3-[4-(4-propan-2-ylpiperazin-1-yl)butoxy]propan-1-amine?
2,2-difluoro-N-propan-2-yl-3-[4-(4-propan-2-ylpiperazin-1-yl)butoxy]propan-1-amine has a molecular weight of 335.48 g/mol, XLogP of 2.44, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-propan-2-yl-3-[4-(4-propan-2-ylpiperazin-1-yl)butoxy]propan-1-amine is sourced from PubChem (CID 139572056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).