3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylic acid

C10H10F3N3O2 — CID 91149200

IUPAC3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C10H10F3N3O2/c11-10(12,13)7-1-3-14-8(15-7)6-2-4-16(5-6)9(17)18/h1,3,6H,2,4-5H2,(H,17,18)
InChIKeyDBFFKAVSHDLYFK-UHFFFAOYSA-N
MW261.20 g/mol
LogP1.96
Rot. Bonds1

About 3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylic acid

3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 91149200) has the molecular formula C10H10F3N3O2 and a molecular weight of 261.20 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylic acid
PubChem CID91149200
Molecular FormulaC10H10F3N3O2
Molecular Weight261.20 g/mol
Exact Mass261.07
IUPAC Name3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C10H10F3N3O2/c11-10(12,13)7-1-3-14-8(15-7)6-2-4-16(5-6)9(17)18/h1,3,6H,2,4-5H2,(H,17,18)
InChIKeyDBFFKAVSHDLYFK-UHFFFAOYSA-N
XLogP1.96
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylic acid (CID 91149200) is 3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylic acid is O=C(O)N1CCC(c2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of 3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is DBFFKAVSHDLYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O2/c11-10(12,13)7-1-3-14-8(15-7)6-2-4-16(5-6)9(17)18/h1,3,6H,2,4-5H2,(H,17,18).
What are the key properties of 3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylic acid?
3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 261.20 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 91149200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).