1-butan-2-yl-8-(trifluoromethyl)-1,3-diazaspiro[4.5]dec-2-en-2-amine

C13H22F3N3 — CID 79514066

IUPAC1-butan-2-yl-8-(trifluoromethyl)-1,3-diazaspiro[4.5]dec-2-en-2-amine
SMILESCCC(C)N1C(N)=NCC12CCC(C(F)(F)F)CC2
InChIInChI=1S/C13H22F3N3/c1-3-9(2)19-11(17)18-8-12(19)6-4-10(5-7-12)13(14,15)16/h9-10H,3-8H2,1-2H3,(H2,17,18)
InChIKeyQKOLURPBVZKPDU-UHFFFAOYSA-N
MW277.33 g/mol
LogP2.91
Rot. Bonds2

About 1-butan-2-yl-8-(trifluoromethyl)-1,3-diazaspiro[4.5]dec-2-en-2-amine

1-butan-2-yl-8-(trifluoromethyl)-1,3-diazaspiro[4.5]dec-2-en-2-amine (PubChem CID 79514066) has the molecular formula C13H22F3N3 and a molecular weight of 277.33 g/mol. Its IUPAC name is 1-butan-2-yl-8-(trifluoromethyl)-1,3-diazaspiro[4.5]dec-2-en-2-amine.

Molecular Properties

Compound Name1-butan-2-yl-8-(trifluoromethyl)-1,3-diazaspiro[4.5]dec-2-en-2-amine
PubChem CID79514066
Molecular FormulaC13H22F3N3
Molecular Weight277.33 g/mol
Exact Mass277.18
IUPAC Name1-butan-2-yl-8-(trifluoromethyl)-1,3-diazaspiro[4.5]dec-2-en-2-amine
SMILESCCC(C)N1C(N)=NCC12CCC(C(F)(F)F)CC2
InChIInChI=1S/C13H22F3N3/c1-3-9(2)19-11(17)18-8-12(19)6-4-10(5-7-12)13(14,15)16/h9-10H,3-8H2,1-2H3,(H2,17,18)
InChIKeyQKOLURPBVZKPDU-UHFFFAOYSA-N
XLogP2.91
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-8-(trifluoromethyl)-1,3-diazaspiro[4.5]dec-2-en-2-amine?
The IUPAC name of 1-butan-2-yl-8-(trifluoromethyl)-1,3-diazaspiro[4.5]dec-2-en-2-amine (CID 79514066) is 1-butan-2-yl-8-(trifluoromethyl)-1,3-diazaspiro[4.5]dec-2-en-2-amine.
What is the SMILES notation for 1-butan-2-yl-8-(trifluoromethyl)-1,3-diazaspiro[4.5]dec-2-en-2-amine?
The canonical SMILES for 1-butan-2-yl-8-(trifluoromethyl)-1,3-diazaspiro[4.5]dec-2-en-2-amine is CCC(C)N1C(N)=NCC12CCC(C(F)(F)F)CC2.
What is the InChIKey of 1-butan-2-yl-8-(trifluoromethyl)-1,3-diazaspiro[4.5]dec-2-en-2-amine?
The InChIKey is QKOLURPBVZKPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3/c1-3-9(2)19-11(17)18-8-12(19)6-4-10(5-7-12)13(14,15)16/h9-10H,3-8H2,1-2H3,(H2,17,18).
What are the key properties of 1-butan-2-yl-8-(trifluoromethyl)-1,3-diazaspiro[4.5]dec-2-en-2-amine?
1-butan-2-yl-8-(trifluoromethyl)-1,3-diazaspiro[4.5]dec-2-en-2-amine has a molecular weight of 277.33 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-8-(trifluoromethyl)-1,3-diazaspiro[4.5]dec-2-en-2-amine is sourced from PubChem (CID 79514066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).