6-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid

C12H7F3N2O2 — CID 44633259

IUPAC6-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc(C(F)(F)F)c2)ncn1
InChIInChI=1S/C12H7F3N2O2/c13-12(14,15)8-3-1-2-7(4-8)9-5-10(11(18)19)17-6-16-9/h1-6H,(H,18,19)
InChIKeyQEKAGOZEALANAT-UHFFFAOYSA-N
MW268.19 g/mol
LogP2.86
Rot. Bonds2

About 6-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid

6-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid (PubChem CID 44633259) has the molecular formula C12H7F3N2O2 and a molecular weight of 268.19 g/mol. Its IUPAC name is 6-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid
PubChem CID44633259
Molecular FormulaC12H7F3N2O2
Molecular Weight268.19 g/mol
Exact Mass268.05
IUPAC Name6-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc(C(F)(F)F)c2)ncn1
InChIInChI=1S/C12H7F3N2O2/c13-12(14,15)8-3-1-2-7(4-8)9-5-10(11(18)19)17-6-16-9/h1-6H,(H,18,19)
InChIKeyQEKAGOZEALANAT-UHFFFAOYSA-N
XLogP2.86
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid (CID 44633259) is 6-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid is O=C(O)c1cc(-c2cccc(C(F)(F)F)c2)ncn1.
What is the InChIKey of 6-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid?
The InChIKey is QEKAGOZEALANAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N2O2/c13-12(14,15)8-3-1-2-7(4-8)9-5-10(11(18)19)17-6-16-9/h1-6H,(H,18,19).
What are the key properties of 6-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid?
6-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid has a molecular weight of 268.19 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 44633259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).