4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid

C13H6F6N2O2 — CID 57468714

IUPAC4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc(-c2ccc(C(F)(F)F)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H6F6N2O2/c14-12(15,16)7-3-1-6(2-4-7)8-5-9(13(17,18)19)21-10(20-8)11(22)23/h1-5H,(H,22,23)
InChIKeyHPZPEAKJKDSKFK-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.88
Rot. Bonds2

About 4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid

4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid (PubChem CID 57468714) has the molecular formula C13H6F6N2O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is 4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid
PubChem CID57468714
Molecular FormulaC13H6F6N2O2
Molecular Weight336.19 g/mol
Exact Mass336.03
IUPAC Name4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc(-c2ccc(C(F)(F)F)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H6F6N2O2/c14-12(15,16)7-3-1-6(2-4-7)8-5-9(13(17,18)19)21-10(20-8)11(22)23/h1-5H,(H,22,23)
InChIKeyHPZPEAKJKDSKFK-UHFFFAOYSA-N
XLogP3.88
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid?
The IUPAC name of 4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid (CID 57468714) is 4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid?
The canonical SMILES for 4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid is O=C(O)c1nc(-c2ccc(C(F)(F)F)cc2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid?
The InChIKey is HPZPEAKJKDSKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F6N2O2/c14-12(15,16)7-3-1-6(2-4-7)8-5-9(13(17,18)19)21-10(20-8)11(22)23/h1-5H,(H,22,23).
What are the key properties of 4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid?
4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid has a molecular weight of 336.19 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 57468714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).