6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[3.4]octane-8-carboxylic acid

Name: 6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[3.4]octane-8-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₃H₁₄F₃N₃O₂ — CID 122160561

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[3.4]octane-8-carboxylic acid

SMILESO=C(O)C1CN(c2nccc(C(F)(F)F)n2)CC12CCC2

InChIInChI=1S/C13H14F3N3O2/c14-13(15,16)9-2-5-17-11(18-9)19-6-8(10(20)21)12(7-19)3-1-4-12/h2,5,8H,1,3-4,6-7H2,(H,20,21)

InChIKeyXBFILFYIGQILJE-UHFFFAOYSA-N

MW301.27 g/mol

LogP2.19

Rot. Bonds2

About 6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[3.4]octane-8-carboxylic acid

6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[3.4]octane-8-carboxylic acid (PubChem CID 122160561) has the molecular formula C₁₃H₁₄F₃N₃O₂ and a molecular weight of 301.27 g/mol. Its IUPAC name is 6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[3.4]octane-8-carboxylic acid.

Molecular Properties

Compound Name	6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[3.4]octane-8-carboxylic acid
PubChem CID	122160561
Molecular Formula	C₁₃H₁₄F₃N₃O₂
Molecular Weight	301.27 g/mol
Exact Mass	301.10
IUPAC Name	6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[3.4]octane-8-carboxylic acid
SMILES	O=C(O)C1CN(c2nccc(C(F)(F)F)n2)CC12CCC2
InChI	InChI=1S/C13H14F3N3O2/c14-13(15,16)9-2-5-17-11(18-9)19-6-8(10(20)21)12(7-19)3-1-4-12/h2,5,8H,1,3-4,6-7H2,(H,20,21)
InChIKey	XBFILFYIGQILJE-UHFFFAOYSA-N
XLogP	2.19
TPSA	66.32 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	2
Heavy Atoms	21
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	301.27
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[3.4]octane-8-carboxylic acid?

The IUPAC name of 6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[3.4]octane-8-carboxylic acid (CID 122160561) is 6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[3.4]octane-8-carboxylic acid.

What is the SMILES notation for 6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[3.4]octane-8-carboxylic acid?

The canonical SMILES for 6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[3.4]octane-8-carboxylic acid is O=C(O)C1CN(c2nccc(C(F)(F)F)n2)CC12CCC2.

What is the InChIKey of 6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[3.4]octane-8-carboxylic acid?

The InChIKey is XBFILFYIGQILJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c14-13(15,16)9-2-5-17-11(18-9)19-6-8(10(20)21)12(7-19)3-1-4-12/h2,5,8H,1,3-4,6-7H2,(H,20,21).

What are the key properties of 6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[3.4]octane-8-carboxylic acid?

6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[3.4]octane-8-carboxylic acid has a molecular weight of 301.27 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[3.4]octane-8-carboxylic acid is sourced from PubChem (CID 122160561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 122160561 — identifiers, structure, computed properties (public domain)

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