2-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidine-4-carboxylic acid

C12H6F4N2O3 — CID 107555049

IUPAC2-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(Oc2ccc(F)c(C(F)(F)F)c2)n1
InChIInChI=1S/C12H6F4N2O3/c13-8-2-1-6(5-7(8)12(14,15)16)21-11-17-4-3-9(18-11)10(19)20/h1-5H,(H,19,20)
InChIKeyLDMXECMSWVDSDA-UHFFFAOYSA-N
MW302.18 g/mol
LogP3.12
Rot. Bonds3

About 2-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidine-4-carboxylic acid

2-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidine-4-carboxylic acid (PubChem CID 107555049) has the molecular formula C12H6F4N2O3 and a molecular weight of 302.18 g/mol. Its IUPAC name is 2-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidine-4-carboxylic acid
PubChem CID107555049
Molecular FormulaC12H6F4N2O3
Molecular Weight302.18 g/mol
Exact Mass302.03
IUPAC Name2-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(Oc2ccc(F)c(C(F)(F)F)c2)n1
InChIInChI=1S/C12H6F4N2O3/c13-8-2-1-6(5-7(8)12(14,15)16)21-11-17-4-3-9(18-11)10(19)20/h1-5H,(H,19,20)
InChIKeyLDMXECMSWVDSDA-UHFFFAOYSA-N
XLogP3.12
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidine-4-carboxylic acid (CID 107555049) is 2-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidine-4-carboxylic acid is O=C(O)c1ccnc(Oc2ccc(F)c(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidine-4-carboxylic acid?
The InChIKey is LDMXECMSWVDSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F4N2O3/c13-8-2-1-6(5-7(8)12(14,15)16)21-11-17-4-3-9(18-11)10(19)20/h1-5H,(H,19,20).
What are the key properties of 2-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidine-4-carboxylic acid?
2-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidine-4-carboxylic acid has a molecular weight of 302.18 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 107555049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).