3-butan-2-yl-1-(2-fluoroethyl)-1,4-diazaspiro[5.5]undecane

C15H29FN2 — CID 80696604

IUPAC3-butan-2-yl-1-(2-fluoroethyl)-1,4-diazaspiro[5.5]undecane
SMILESCCC(C)C1CN(CCF)C2(CCCCC2)CN1
InChIInChI=1S/C15H29FN2/c1-3-13(2)14-11-18(10-9-16)15(12-17-14)7-5-4-6-8-15/h13-14,17H,3-12H2,1-2H3
InChIKeyCIKUCWBTTOYYMM-UHFFFAOYSA-N
MW256.41 g/mol
LogP2.98
Rot. Bonds4

About 3-butan-2-yl-1-(2-fluoroethyl)-1,4-diazaspiro[5.5]undecane

3-butan-2-yl-1-(2-fluoroethyl)-1,4-diazaspiro[5.5]undecane (PubChem CID 80696604) has the molecular formula C15H29FN2 and a molecular weight of 256.41 g/mol. Its IUPAC name is 3-butan-2-yl-1-(2-fluoroethyl)-1,4-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-butan-2-yl-1-(2-fluoroethyl)-1,4-diazaspiro[5.5]undecane
PubChem CID80696604
Molecular FormulaC15H29FN2
Molecular Weight256.41 g/mol
Exact Mass256.23
IUPAC Name3-butan-2-yl-1-(2-fluoroethyl)-1,4-diazaspiro[5.5]undecane
SMILESCCC(C)C1CN(CCF)C2(CCCCC2)CN1
InChIInChI=1S/C15H29FN2/c1-3-13(2)14-11-18(10-9-16)15(12-17-14)7-5-4-6-8-15/h13-14,17H,3-12H2,1-2H3
InChIKeyCIKUCWBTTOYYMM-UHFFFAOYSA-N
XLogP2.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(2-fluoroethyl)-1,4-diazaspiro[5.5]undecane?
The IUPAC name of 3-butan-2-yl-1-(2-fluoroethyl)-1,4-diazaspiro[5.5]undecane (CID 80696604) is 3-butan-2-yl-1-(2-fluoroethyl)-1,4-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-butan-2-yl-1-(2-fluoroethyl)-1,4-diazaspiro[5.5]undecane?
The canonical SMILES for 3-butan-2-yl-1-(2-fluoroethyl)-1,4-diazaspiro[5.5]undecane is CCC(C)C1CN(CCF)C2(CCCCC2)CN1.
What is the InChIKey of 3-butan-2-yl-1-(2-fluoroethyl)-1,4-diazaspiro[5.5]undecane?
The InChIKey is CIKUCWBTTOYYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29FN2/c1-3-13(2)14-11-18(10-9-16)15(12-17-14)7-5-4-6-8-15/h13-14,17H,3-12H2,1-2H3.
What are the key properties of 3-butan-2-yl-1-(2-fluoroethyl)-1,4-diazaspiro[5.5]undecane?
3-butan-2-yl-1-(2-fluoroethyl)-1,4-diazaspiro[5.5]undecane has a molecular weight of 256.41 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-(2-fluoroethyl)-1,4-diazaspiro[5.5]undecane is sourced from PubChem (CID 80696604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).