2,2,2-trifluoroacetic acid;8-[2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane

C15H18F6N4O2 — CID 87439900

IUPAC2,2,2-trifluoroacetic acid;8-[2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane
SMILESFC(F)(F)c1nccc(N2CCC3(CCNC3)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17F3N4.C2HF3O2/c14-13(15,16)11-18-5-1-10(19-11)20-7-3-12(4-8-20)2-6-17-9-12;3-2(4,5)1(6)7/h1,5,17H,2-4,6-9H2;(H,6,7)
InChIKeyBGDUKMVYOKCNLK-UHFFFAOYSA-N
MW400.32 g/mol
LogP2.71
Rot. Bonds1

About 2,2,2-trifluoroacetic acid;8-[2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane

2,2,2-trifluoroacetic acid;8-[2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane (PubChem CID 87439900) has the molecular formula C15H18F6N4O2 and a molecular weight of 400.32 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;8-[2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;8-[2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane
PubChem CID87439900
Molecular FormulaC15H18F6N4O2
Molecular Weight400.32 g/mol
Exact Mass400.13
IUPAC Name2,2,2-trifluoroacetic acid;8-[2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane
SMILESFC(F)(F)c1nccc(N2CCC3(CCNC3)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17F3N4.C2HF3O2/c14-13(15,16)11-18-5-1-10(19-11)20-7-3-12(4-8-20)2-6-17-9-12;3-2(4,5)1(6)7/h1,5,17H,2-4,6-9H2;(H,6,7)
InChIKeyBGDUKMVYOKCNLK-UHFFFAOYSA-N
XLogP2.71
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;8-[2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane?
The IUPAC name of 2,2,2-trifluoroacetic acid;8-[2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane (CID 87439900) is 2,2,2-trifluoroacetic acid;8-[2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;8-[2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane?
The canonical SMILES for 2,2,2-trifluoroacetic acid;8-[2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane is FC(F)(F)c1nccc(N2CCC3(CCNC3)CC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;8-[2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane?
The InChIKey is BGDUKMVYOKCNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4.C2HF3O2/c14-13(15,16)11-18-5-1-10(19-11)20-7-3-12(4-8-20)2-6-17-9-12;3-2(4,5)1(6)7/h1,5,17H,2-4,6-9H2;(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;8-[2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane?
2,2,2-trifluoroacetic acid;8-[2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane has a molecular weight of 400.32 g/mol, XLogP of 2.71, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;8-[2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane is sourced from PubChem (CID 87439900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).