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

C12H15F3N2O2 — CID 150660275

IUPAC4,4-dimethyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]pentanoic acid
SMILESCC(C)(C)C(CC(=O)O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C12H15F3N2O2/c1-11(2,3)8(4-9(18)19)7-5-16-10(17-6-7)12(13,14)15/h5-6,8H,4H2,1-3H3,(H,18,19)
InChIKeyJDTDAFQZVYFNIK-UHFFFAOYSA-N
MW276.26 g/mol
LogP3.10
Rot. Bonds3

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

4,4-dimethyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]pentanoic acid (PubChem CID 150660275) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 4,4-dimethyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]pentanoic acid
PubChem CID150660275
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name4,4-dimethyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]pentanoic acid
SMILESCC(C)(C)C(CC(=O)O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C12H15F3N2O2/c1-11(2,3)8(4-9(18)19)7-5-16-10(17-6-7)12(13,14)15/h5-6,8H,4H2,1-3H3,(H,18,19)
InChIKeyJDTDAFQZVYFNIK-UHFFFAOYSA-N
XLogP3.10
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Pyrimidin-5-yl)propanoic acid
CID 17889103
Potassium 3-(2-methoxypyrimidin-5-yl)propanoate
CID 177800250
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
2-(2-Tert-butylpyrimidin-5-yl)-3,3,3-trifluoropropanoic acid
CID 20060711
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

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]pentanoic acid?
The IUPAC name of 4,4-dimethyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]pentanoic acid (CID 150660275) is 4,4-dimethyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]pentanoic acid?
The canonical SMILES for 4,4-dimethyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]pentanoic acid is CC(C)(C)C(CC(=O)O)c1cnc(C(F)(F)F)nc1.
What is the InChIKey of 4,4-dimethyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]pentanoic acid?
The InChIKey is JDTDAFQZVYFNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-11(2,3)8(4-9(18)19)7-5-16-10(17-6-7)12(13,14)15/h5-6,8H,4H2,1-3H3,(H,18,19).
What are the key properties of 4,4-dimethyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]pentanoic acid?
4,4-dimethyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]pentanoic acid has a molecular weight of 276.26 g/mol, XLogP of 3.10, 3 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-(trifluoromethyl)pyrimidin-5-yl]pentanoic acid is sourced from PubChem (CID 150660275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).