(2S)-2-(2-tert-butylpyrimidin-5-yl)-3,3,3-trifluoropropanoic acid

C11H13F3N2O2 — CID 67927985

IUPAC(2S)-2-(2-tert-butylpyrimidin-5-yl)-3,3,3-trifluoropropanoic acid
SMILESCC(C)(C)c1ncc([C@@H](C(=O)O)C(F)(F)F)cn1
InChIInChI=1S/C11H13F3N2O2/c1-10(2,3)9-15-4-6(5-16-9)7(8(17)18)11(12,13)14/h4-5,7H,1-3H3,(H,17,18)/t7-/m0/s1
InChIKeyKNYYEVCELQXLLH-ZETCQYMHSA-N
MW262.23 g/mol
LogP2.50
Rot. Bonds2

About (2S)-2-(2-tert-butylpyrimidin-5-yl)-3,3,3-trifluoropropanoic acid

(2S)-2-(2-tert-butylpyrimidin-5-yl)-3,3,3-trifluoropropanoic acid (PubChem CID 67927985) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is (2S)-2-(2-tert-butylpyrimidin-5-yl)-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-tert-butylpyrimidin-5-yl)-3,3,3-trifluoropropanoic acid
PubChem CID67927985
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Name(2S)-2-(2-tert-butylpyrimidin-5-yl)-3,3,3-trifluoropropanoic acid
SMILESCC(C)(C)c1ncc([C@@H](C(=O)O)C(F)(F)F)cn1
InChIInChI=1S/C11H13F3N2O2/c1-10(2,3)9-15-4-6(5-16-9)7(8(17)18)11(12,13)14/h4-5,7H,1-3H3,(H,17,18)/t7-/m0/s1
InChIKeyKNYYEVCELQXLLH-ZETCQYMHSA-N
XLogP2.50
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-tert-butylpyrimidin-5-yl)-3,3,3-trifluoropropanoic acid?
The IUPAC name of (2S)-2-(2-tert-butylpyrimidin-5-yl)-3,3,3-trifluoropropanoic acid (CID 67927985) is (2S)-2-(2-tert-butylpyrimidin-5-yl)-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for (2S)-2-(2-tert-butylpyrimidin-5-yl)-3,3,3-trifluoropropanoic acid?
The canonical SMILES for (2S)-2-(2-tert-butylpyrimidin-5-yl)-3,3,3-trifluoropropanoic acid is CC(C)(C)c1ncc([C@@H](C(=O)O)C(F)(F)F)cn1.
What is the InChIKey of (2S)-2-(2-tert-butylpyrimidin-5-yl)-3,3,3-trifluoropropanoic acid?
The InChIKey is KNYYEVCELQXLLH-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c1-10(2,3)9-15-4-6(5-16-9)7(8(17)18)11(12,13)14/h4-5,7H,1-3H3,(H,17,18)/t7-/m0/s1.
What are the key properties of (2S)-2-(2-tert-butylpyrimidin-5-yl)-3,3,3-trifluoropropanoic acid?
(2S)-2-(2-tert-butylpyrimidin-5-yl)-3,3,3-trifluoropropanoic acid has a molecular weight of 262.23 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-tert-butylpyrimidin-5-yl)-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 67927985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).