4,4-dimethyl-3-[2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]pentanoic acid

C13H17F3N2O2 — CID 150666777

IUPAC4,4-dimethyl-3-[2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]pentanoic acid
SMILESCC(C)(C)C(CC(=O)O)c1cnc(CC(F)(F)F)nc1
InChIInChI=1S/C13H17F3N2O2/c1-12(2,3)9(4-11(19)20)8-6-17-10(18-7-8)5-13(14,15)16/h6-7,9H,4-5H2,1-3H3,(H,19,20)
InChIKeyJFAQFQZKSUCNKY-UHFFFAOYSA-N
MW290.29 g/mol
LogP3.19
Rot. Bonds4

About 4,4-dimethyl-3-[2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]pentanoic acid

4,4-dimethyl-3-[2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]pentanoic acid (PubChem CID 150666777) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.29 g/mol. Its IUPAC name is 4,4-dimethyl-3-[2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-3-[2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]pentanoic acid
PubChem CID150666777
Molecular FormulaC13H17F3N2O2
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC Name4,4-dimethyl-3-[2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]pentanoic acid
SMILESCC(C)(C)C(CC(=O)O)c1cnc(CC(F)(F)F)nc1
InChIInChI=1S/C13H17F3N2O2/c1-12(2,3)9(4-11(19)20)8-6-17-10(18-7-8)5-13(14,15)16/h6-7,9H,4-5H2,1-3H3,(H,19,20)
InChIKeyJFAQFQZKSUCNKY-UHFFFAOYSA-N
XLogP3.19
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Pyrimidin-5-yl)propanoic acid
CID 17889103
3-(2-Aminopyrimidin-5-yl)propanoic acid
CID 50897575
Ethyl 3,3-dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate
CID 14718715
3-Methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid
CID 14718748
3,3-Dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pentanoic acid
CID 20060707
3,3-Dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid
CID 20060749
2-(1-Methylcyclopropyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]acetic acid
CID 20060770
2-(2-Tert-butyl-4-fluoropyrimidin-5-yl)-3-methylbutanoic acid
CID 21298136
Methyl 3-[2-(trifluoromethyl)-5-pyrimidinyl]propanoate
CID 21936211
(Z)-3-hydroxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]prop-2-enoic acid
CID 67776415
3-Hydroxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]prop-2-enoic acid
CID 67776420
(2S)-3,3-dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid
CID 67927986

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-[2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]pentanoic acid?
The IUPAC name of 4,4-dimethyl-3-[2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]pentanoic acid (CID 150666777) is 4,4-dimethyl-3-[2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-3-[2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]pentanoic acid?
The canonical SMILES for 4,4-dimethyl-3-[2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]pentanoic acid is CC(C)(C)C(CC(=O)O)c1cnc(CC(F)(F)F)nc1.
What is the InChIKey of 4,4-dimethyl-3-[2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]pentanoic acid?
The InChIKey is JFAQFQZKSUCNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-12(2,3)9(4-11(19)20)8-6-17-10(18-7-8)5-13(14,15)16/h6-7,9H,4-5H2,1-3H3,(H,19,20).
What are the key properties of 4,4-dimethyl-3-[2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]pentanoic acid?
4,4-dimethyl-3-[2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]pentanoic acid has a molecular weight of 290.29 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-[2-(2,2,2-trifluoroethyl)pyrimidin-5-yl]pentanoic acid is sourced from PubChem (CID 150666777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).