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

C13H14F3N3O2 — CID 122160561

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 Name6-[4-(trifluoromethyl)pyrimidin-2-yl]-6-azaspiro[3.4]octane-8-carboxylic acid
PubChem CID122160561
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name6-[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
XLogP2.19
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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).