1-(5-fluoropyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C10H9F4N3O2 — CID 113432071

IUPAC1-(5-fluoropyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(c2ncc(F)cn2)C1
InChIInChI=1S/C10H9F4N3O2/c11-6-3-15-8(16-4-6)17-2-1-9(5-17,7(18)19)10(12,13)14/h3-4H,1-2,5H2,(H,18,19)
InChIKeyGVBJZNDIBMTVGS-UHFFFAOYSA-N
MW279.19 g/mol
LogP1.46
Rot. Bonds2

About 1-(5-fluoropyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(5-fluoropyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 113432071) has the molecular formula C10H9F4N3O2 and a molecular weight of 279.19 g/mol. Its IUPAC name is 1-(5-fluoropyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-fluoropyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID113432071
Molecular FormulaC10H9F4N3O2
Molecular Weight279.19 g/mol
Exact Mass279.06
IUPAC Name1-(5-fluoropyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(c2ncc(F)cn2)C1
InChIInChI=1S/C10H9F4N3O2/c11-6-3-15-8(16-4-6)17-2-1-9(5-17,7(18)19)10(12,13)14/h3-4H,1-2,5H2,(H,18,19)
InChIKeyGVBJZNDIBMTVGS-UHFFFAOYSA-N
XLogP1.46
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.19
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoropyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-fluoropyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 113432071) is 1-(5-fluoropyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-fluoropyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-fluoropyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(c2ncc(F)cn2)C1.
What is the InChIKey of 1-(5-fluoropyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GVBJZNDIBMTVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4N3O2/c11-6-3-15-8(16-4-6)17-2-1-9(5-17,7(18)19)10(12,13)14/h3-4H,1-2,5H2,(H,18,19).
What are the key properties of 1-(5-fluoropyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(5-fluoropyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 279.19 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoropyrimidin-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 113432071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).