N-[2,2-difluoro-3-[4-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine

C20H41F2N3O2 — CID 134489423

IUPACN-[2,2-difluoro-3-[4-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine
SMILESCC(C)OCCN1CCN(CCCCOCC(F)(F)CNC(C)(C)C)CC1
InChIInChI=1S/C20H41F2N3O2/c1-18(2)27-15-13-25-11-9-24(10-12-25)8-6-7-14-26-17-20(21,22)16-23-19(3,4)5/h18,23H,6-17H2,1-5H3
InChIKeyBHSGETDUDNVVBP-UHFFFAOYSA-N
MW393.56 g/mol
LogP2.85
Rot. Bonds13

About N-[2,2-difluoro-3-[4-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine

N-[2,2-difluoro-3-[4-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine (PubChem CID 134489423) has the molecular formula C20H41F2N3O2 and a molecular weight of 393.56 g/mol. Its IUPAC name is N-[2,2-difluoro-3-[4-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[2,2-difluoro-3-[4-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine
PubChem CID134489423
Molecular FormulaC20H41F2N3O2
Molecular Weight393.56 g/mol
Exact Mass393.32
IUPAC NameN-[2,2-difluoro-3-[4-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine
SMILESCC(C)OCCN1CCN(CCCCOCC(F)(F)CNC(C)(C)C)CC1
InChIInChI=1S/C20H41F2N3O2/c1-18(2)27-15-13-25-11-9-24(10-12-25)8-6-7-14-26-17-20(21,22)16-23-19(3,4)5/h18,23H,6-17H2,1-5H3
InChIKeyBHSGETDUDNVVBP-UHFFFAOYSA-N
XLogP2.85
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 52.85
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 N-[2,2-difluoro-3-[4-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine?
The IUPAC name of N-[2,2-difluoro-3-[4-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine (CID 134489423) is N-[2,2-difluoro-3-[4-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[2,2-difluoro-3-[4-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[2,2-difluoro-3-[4-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine is CC(C)OCCN1CCN(CCCCOCC(F)(F)CNC(C)(C)C)CC1.
What is the InChIKey of N-[2,2-difluoro-3-[4-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine?
The InChIKey is BHSGETDUDNVVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41F2N3O2/c1-18(2)27-15-13-25-11-9-24(10-12-25)8-6-7-14-26-17-20(21,22)16-23-19(3,4)5/h18,23H,6-17H2,1-5H3.
What are the key properties of N-[2,2-difluoro-3-[4-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine?
N-[2,2-difluoro-3-[4-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine has a molecular weight of 393.56 g/mol, XLogP of 2.85, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-difluoro-3-[4-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine is sourced from PubChem (CID 134489423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).