1-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane

C13H17F3N4 — CID 134072640

IUPAC1-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane
SMILESCCN1CCC12CCN(c1nccc(C(F)(F)F)n1)C2
InChIInChI=1S/C13H17F3N4/c1-2-20-8-5-12(20)4-7-19(9-12)11-17-6-3-10(18-11)13(14,15)16/h3,6H,2,4-5,7-9H2,1H3
InChIKeyKJPRONDQUBTHGZ-UHFFFAOYSA-N
MW286.30 g/mol
LogP2.17
Rot. Bonds2

About 1-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane

1-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane (PubChem CID 134072640) has the molecular formula C13H17F3N4 and a molecular weight of 286.30 g/mol. Its IUPAC name is 1-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane.

Molecular Properties

Compound Name1-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane
PubChem CID134072640
Molecular FormulaC13H17F3N4
Molecular Weight286.30 g/mol
Exact Mass286.14
IUPAC Name1-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane
SMILESCCN1CCC12CCN(c1nccc(C(F)(F)F)n1)C2
InChIInChI=1S/C13H17F3N4/c1-2-20-8-5-12(20)4-7-19(9-12)11-17-6-3-10(18-11)13(14,15)16/h3,6H,2,4-5,7-9H2,1H3
InChIKeyKJPRONDQUBTHGZ-UHFFFAOYSA-N
XLogP2.17
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane?
The IUPAC name of 1-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane (CID 134072640) is 1-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane.
What is the SMILES notation for 1-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane?
The canonical SMILES for 1-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane is CCN1CCC12CCN(c1nccc(C(F)(F)F)n1)C2.
What is the InChIKey of 1-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane?
The InChIKey is KJPRONDQUBTHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4/c1-2-20-8-5-12(20)4-7-19(9-12)11-17-6-3-10(18-11)13(14,15)16/h3,6H,2,4-5,7-9H2,1H3.
What are the key properties of 1-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane?
1-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane has a molecular weight of 286.30 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane is sourced from PubChem (CID 134072640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).