(2S)-3,3-dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid

C11H13F3N2O2 — CID 67927986

IUPAC(2S)-3,3-dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid
SMILESCC(C)(C)[C@H](C(=O)O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C11H13F3N2O2/c1-10(2,3)7(8(17)18)6-4-15-9(16-5-6)11(12,13)14/h4-5,7H,1-3H3,(H,17,18)/t7-/m0/s1
InChIKeyBTGJVANOILMFGD-ZETCQYMHSA-N
MW262.23 g/mol
LogP2.71
Rot. Bonds2

About (2S)-3,3-dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid

(2S)-3,3-dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid (PubChem CID 67927986) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid
PubChem CID67927986
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Name(2S)-3,3-dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid
SMILESCC(C)(C)[C@H](C(=O)O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C11H13F3N2O2/c1-10(2,3)7(8(17)18)6-4-15-9(16-5-6)11(12,13)14/h4-5,7H,1-3H3,(H,17,18)/t7-/m0/s1
InChIKeyBTGJVANOILMFGD-ZETCQYMHSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid (CID 67927986) is (2S)-3,3-dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid is CC(C)(C)[C@H](C(=O)O)c1cnc(C(F)(F)F)nc1.
What is the InChIKey of (2S)-3,3-dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid?
The InChIKey is BTGJVANOILMFGD-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c1-10(2,3)7(8(17)18)6-4-15-9(16-5-6)11(12,13)14/h4-5,7H,1-3H3,(H,17,18)/t7-/m0/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid?
(2S)-3,3-dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid has a molecular weight of 262.23 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid is sourced from PubChem (CID 67927986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).