ethane;2-ethyl-7-[2,2,2-trifluoro-1-(1-propylazetidin-3-yl)ethyl]-2,7-diazaspiro[3.5]nonane

C21H42F3N3 — CID 154671602

IUPACethane;2-ethyl-7-[2,2,2-trifluoro-1-(1-propylazetidin-3-yl)ethyl]-2,7-diazaspiro[3.5]nonane
SMILESCC.CC.CCCN1CC(C(N2CCC3(CC2)CN(CC)C3)C(F)(F)F)C1
InChIInChI=1S/C17H30F3N3.2C2H6/c1-3-7-22-10-14(11-22)15(17(18,19)20)23-8-5-16(6-9-23)12-21(4-2)13-16;2*1-2/h14-15H,3-13H2,1-2H3;2*1-2H3
InChIKeyYLEAFNOVMSSRIZ-UHFFFAOYSA-N
MW393.58 g/mol
LogP4.73
Rot. Bonds5

About ethane;2-ethyl-7-[2,2,2-trifluoro-1-(1-propylazetidin-3-yl)ethyl]-2,7-diazaspiro[3.5]nonane

ethane;2-ethyl-7-[2,2,2-trifluoro-1-(1-propylazetidin-3-yl)ethyl]-2,7-diazaspiro[3.5]nonane (PubChem CID 154671602) has the molecular formula C21H42F3N3 and a molecular weight of 393.58 g/mol. Its IUPAC name is ethane;2-ethyl-7-[2,2,2-trifluoro-1-(1-propylazetidin-3-yl)ethyl]-2,7-diazaspiro[3.5]nonane.

Molecular Properties

Compound Nameethane;2-ethyl-7-[2,2,2-trifluoro-1-(1-propylazetidin-3-yl)ethyl]-2,7-diazaspiro[3.5]nonane
PubChem CID154671602
Molecular FormulaC21H42F3N3
Molecular Weight393.58 g/mol
Exact Mass393.33
IUPAC Nameethane;2-ethyl-7-[2,2,2-trifluoro-1-(1-propylazetidin-3-yl)ethyl]-2,7-diazaspiro[3.5]nonane
SMILESCC.CC.CCCN1CC(C(N2CCC3(CC2)CN(CC)C3)C(F)(F)F)C1
InChIInChI=1S/C17H30F3N3.2C2H6/c1-3-7-22-10-14(11-22)15(17(18,19)20)23-8-5-16(6-9-23)12-21(4-2)13-16;2*1-2/h14-15H,3-13H2,1-2H3;2*1-2H3
InChIKeyYLEAFNOVMSSRIZ-UHFFFAOYSA-N
XLogP4.73
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;2-ethyl-7-[2,2,2-trifluoro-1-(1-propylazetidin-3-yl)ethyl]-2,7-diazaspiro[3.5]nonane?
The IUPAC name of ethane;2-ethyl-7-[2,2,2-trifluoro-1-(1-propylazetidin-3-yl)ethyl]-2,7-diazaspiro[3.5]nonane (CID 154671602) is ethane;2-ethyl-7-[2,2,2-trifluoro-1-(1-propylazetidin-3-yl)ethyl]-2,7-diazaspiro[3.5]nonane.
What is the SMILES notation for ethane;2-ethyl-7-[2,2,2-trifluoro-1-(1-propylazetidin-3-yl)ethyl]-2,7-diazaspiro[3.5]nonane?
The canonical SMILES for ethane;2-ethyl-7-[2,2,2-trifluoro-1-(1-propylazetidin-3-yl)ethyl]-2,7-diazaspiro[3.5]nonane is CC.CC.CCCN1CC(C(N2CCC3(CC2)CN(CC)C3)C(F)(F)F)C1.
What is the InChIKey of ethane;2-ethyl-7-[2,2,2-trifluoro-1-(1-propylazetidin-3-yl)ethyl]-2,7-diazaspiro[3.5]nonane?
The InChIKey is YLEAFNOVMSSRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F3N3.2C2H6/c1-3-7-22-10-14(11-22)15(17(18,19)20)23-8-5-16(6-9-23)12-21(4-2)13-16;2*1-2/h14-15H,3-13H2,1-2H3;2*1-2H3.
What are the key properties of ethane;2-ethyl-7-[2,2,2-trifluoro-1-(1-propylazetidin-3-yl)ethyl]-2,7-diazaspiro[3.5]nonane?
ethane;2-ethyl-7-[2,2,2-trifluoro-1-(1-propylazetidin-3-yl)ethyl]-2,7-diazaspiro[3.5]nonane has a molecular weight of 393.58 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethyl-7-[2,2,2-trifluoro-1-(1-propylazetidin-3-yl)ethyl]-2,7-diazaspiro[3.5]nonane is sourced from PubChem (CID 154671602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).