2-[4-[4-[2,2-difluoro-3-(propan-2-ylamino)propoxy]butyl]piperazin-1-yl]ethanol;ethane;molecular hydrogen

C18H41F2N3O2 — CID 142407827

IUPAC2-[4-[4-[2,2-difluoro-3-(propan-2-ylamino)propoxy]butyl]piperazin-1-yl]ethanol;ethane;molecular hydrogen
SMILESCC.CC(C)NCC(F)(F)COCCCCN1CCN(CCO)CC1.[H][H]
InChIInChI=1S/C16H33F2N3O2.C2H6.H2/c1-15(2)19-13-16(17,18)14-23-12-4-3-5-20-6-8-21(9-7-20)10-11-22;1-2;/h15,19,22H,3-14H2,1-2H3;1-2H3;1H
InChIKeyIEOGPIYZNGOFFS-UHFFFAOYSA-N
MW369.54 g/mol
LogP2.30
Rot. Bonds12

About 2-[4-[4-[2,2-difluoro-3-(propan-2-ylamino)propoxy]butyl]piperazin-1-yl]ethanol;ethane;molecular hydrogen

2-[4-[4-[2,2-difluoro-3-(propan-2-ylamino)propoxy]butyl]piperazin-1-yl]ethanol;ethane;molecular hydrogen (PubChem CID 142407827) has the molecular formula C18H41F2N3O2 and a molecular weight of 369.54 g/mol. Its IUPAC name is 2-[4-[4-[2,2-difluoro-3-(propan-2-ylamino)propoxy]butyl]piperazin-1-yl]ethanol;ethane;molecular hydrogen.

Molecular Properties

Compound Name2-[4-[4-[2,2-difluoro-3-(propan-2-ylamino)propoxy]butyl]piperazin-1-yl]ethanol;ethane;molecular hydrogen
PubChem CID142407827
Molecular FormulaC18H41F2N3O2
Molecular Weight369.54 g/mol
Exact Mass369.32
IUPAC Name2-[4-[4-[2,2-difluoro-3-(propan-2-ylamino)propoxy]butyl]piperazin-1-yl]ethanol;ethane;molecular hydrogen
SMILESCC.CC(C)NCC(F)(F)COCCCCN1CCN(CCO)CC1.[H][H]
InChIInChI=1S/C16H33F2N3O2.C2H6.H2/c1-15(2)19-13-16(17,18)14-23-12-4-3-5-20-6-8-21(9-7-20)10-11-22;1-2;/h15,19,22H,3-14H2,1-2H3;1-2H3;1H
InChIKeyIEOGPIYZNGOFFS-UHFFFAOYSA-N
XLogP2.30
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.54
LogP ≤ 52.30
H-Bond Donors ≤ 52
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-[4-[4-[2,2-difluoro-3-(propan-2-ylamino)propoxy]butyl]piperazin-1-yl]ethanol;ethane;molecular hydrogen?
The IUPAC name of 2-[4-[4-[2,2-difluoro-3-(propan-2-ylamino)propoxy]butyl]piperazin-1-yl]ethanol;ethane;molecular hydrogen (CID 142407827) is 2-[4-[4-[2,2-difluoro-3-(propan-2-ylamino)propoxy]butyl]piperazin-1-yl]ethanol;ethane;molecular hydrogen.
What is the SMILES notation for 2-[4-[4-[2,2-difluoro-3-(propan-2-ylamino)propoxy]butyl]piperazin-1-yl]ethanol;ethane;molecular hydrogen?
The canonical SMILES for 2-[4-[4-[2,2-difluoro-3-(propan-2-ylamino)propoxy]butyl]piperazin-1-yl]ethanol;ethane;molecular hydrogen is CC.CC(C)NCC(F)(F)COCCCCN1CCN(CCO)CC1.[H][H].
What is the InChIKey of 2-[4-[4-[2,2-difluoro-3-(propan-2-ylamino)propoxy]butyl]piperazin-1-yl]ethanol;ethane;molecular hydrogen?
The InChIKey is IEOGPIYZNGOFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33F2N3O2.C2H6.H2/c1-15(2)19-13-16(17,18)14-23-12-4-3-5-20-6-8-21(9-7-20)10-11-22;1-2;/h15,19,22H,3-14H2,1-2H3;1-2H3;1H.
What are the key properties of 2-[4-[4-[2,2-difluoro-3-(propan-2-ylamino)propoxy]butyl]piperazin-1-yl]ethanol;ethane;molecular hydrogen?
2-[4-[4-[2,2-difluoro-3-(propan-2-ylamino)propoxy]butyl]piperazin-1-yl]ethanol;ethane;molecular hydrogen has a molecular weight of 369.54 g/mol, XLogP of 2.30, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2,2-difluoro-3-(propan-2-ylamino)propoxy]butyl]piperazin-1-yl]ethanol;ethane;molecular hydrogen is sourced from PubChem (CID 142407827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).