3-[4-(4-ethylpiperazin-1-yl)butoxy]-2,2-difluoropropan-1-amine;molecular hydrogen

C13H29F2N3O — CID 142367734

IUPAC3-[4-(4-ethylpiperazin-1-yl)butoxy]-2,2-difluoropropan-1-amine;molecular hydrogen
SMILESCCN1CCN(CCCCOCC(F)(F)CN)CC1.[H][H]
InChIInChI=1S/C13H27F2N3O.H2/c1-2-17-6-8-18(9-7-17)5-3-4-10-19-12-13(14,15)11-16;/h2-12,16H2,1H3;1H
InChIKeyMPLZHGOJVVLTLA-UHFFFAOYSA-N
MW281.39 g/mol
LogP1.26
Rot. Bonds9

About 3-[4-(4-ethylpiperazin-1-yl)butoxy]-2,2-difluoropropan-1-amine;molecular hydrogen

3-[4-(4-ethylpiperazin-1-yl)butoxy]-2,2-difluoropropan-1-amine;molecular hydrogen (PubChem CID 142367734) has the molecular formula C13H29F2N3O and a molecular weight of 281.39 g/mol. Its IUPAC name is 3-[4-(4-ethylpiperazin-1-yl)butoxy]-2,2-difluoropropan-1-amine;molecular hydrogen.

Molecular Properties

Compound Name3-[4-(4-ethylpiperazin-1-yl)butoxy]-2,2-difluoropropan-1-amine;molecular hydrogen
PubChem CID142367734
Molecular FormulaC13H29F2N3O
Molecular Weight281.39 g/mol
Exact Mass281.23
IUPAC Name3-[4-(4-ethylpiperazin-1-yl)butoxy]-2,2-difluoropropan-1-amine;molecular hydrogen
SMILESCCN1CCN(CCCCOCC(F)(F)CN)CC1.[H][H]
InChIInChI=1S/C13H27F2N3O.H2/c1-2-17-6-8-18(9-7-17)5-3-4-10-19-12-13(14,15)11-16;/h2-12,16H2,1H3;1H
InChIKeyMPLZHGOJVVLTLA-UHFFFAOYSA-N
XLogP1.26
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.39
LogP ≤ 51.26
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 3-[4-(4-ethylpiperazin-1-yl)butoxy]-2,2-difluoropropan-1-amine;molecular hydrogen?
The IUPAC name of 3-[4-(4-ethylpiperazin-1-yl)butoxy]-2,2-difluoropropan-1-amine;molecular hydrogen (CID 142367734) is 3-[4-(4-ethylpiperazin-1-yl)butoxy]-2,2-difluoropropan-1-amine;molecular hydrogen.
What is the SMILES notation for 3-[4-(4-ethylpiperazin-1-yl)butoxy]-2,2-difluoropropan-1-amine;molecular hydrogen?
The canonical SMILES for 3-[4-(4-ethylpiperazin-1-yl)butoxy]-2,2-difluoropropan-1-amine;molecular hydrogen is CCN1CCN(CCCCOCC(F)(F)CN)CC1.[H][H].
What is the InChIKey of 3-[4-(4-ethylpiperazin-1-yl)butoxy]-2,2-difluoropropan-1-amine;molecular hydrogen?
The InChIKey is MPLZHGOJVVLTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27F2N3O.H2/c1-2-17-6-8-18(9-7-17)5-3-4-10-19-12-13(14,15)11-16;/h2-12,16H2,1H3;1H.
What are the key properties of 3-[4-(4-ethylpiperazin-1-yl)butoxy]-2,2-difluoropropan-1-amine;molecular hydrogen?
3-[4-(4-ethylpiperazin-1-yl)butoxy]-2,2-difluoropropan-1-amine;molecular hydrogen has a molecular weight of 281.39 g/mol, XLogP of 1.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethylpiperazin-1-yl)butoxy]-2,2-difluoropropan-1-amine;molecular hydrogen is sourced from PubChem (CID 142367734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).