2-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

C13H8F4N2O2 — CID 62388937

IUPAC2-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCc1ccc(F)cc1-c1ncc(C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C13H8F4N2O2/c1-6-2-3-7(14)4-8(6)11-18-5-9(12(20)21)10(19-11)13(15,16)17/h2-5H,1H3,(H,20,21)
InChIKeyBFAOZONMZAOJFJ-UHFFFAOYSA-N
MW300.21 g/mol
LogP3.31
Rot. Bonds2

About 2-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

2-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 62388937) has the molecular formula C13H8F4N2O2 and a molecular weight of 300.21 g/mol. Its IUPAC name is 2-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID62388937
Molecular FormulaC13H8F4N2O2
Molecular Weight300.21 g/mol
Exact Mass300.05
IUPAC Name2-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCc1ccc(F)cc1-c1ncc(C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C13H8F4N2O2/c1-6-2-3-7(14)4-8(6)11-18-5-9(12(20)21)10(19-11)13(15,16)17/h2-5H,1H3,(H,20,21)
InChIKeyBFAOZONMZAOJFJ-UHFFFAOYSA-N
XLogP3.31
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 62388937) is 2-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is Cc1ccc(F)cc1-c1ncc(C(=O)O)c(C(F)(F)F)n1.
What is the InChIKey of 2-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is BFAOZONMZAOJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F4N2O2/c1-6-2-3-7(14)4-8(6)11-18-5-9(12(20)21)10(19-11)13(15,16)17/h2-5H,1H3,(H,20,21).
What are the key properties of 2-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
2-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 300.21 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 62388937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).