3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid

C19H14F2N2O3 — CID 121285167

IUPAC3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid
SMILESCC(F)(F)Oc1ccc(-c2ccnc(-c3cccc(C(=O)O)c3)n2)cc1
InChIInChI=1S/C19H14F2N2O3/c1-19(20,21)26-15-7-5-12(6-8-15)16-9-10-22-17(23-16)13-3-2-4-14(11-13)18(24)25/h2-11H,1H3,(H,24,25)
InChIKeyMAUQGVUQRGRVOY-UHFFFAOYSA-N
MW356.33 g/mol
LogP4.50
Rot. Bonds5

About 3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid

3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid (PubChem CID 121285167) has the molecular formula C19H14F2N2O3 and a molecular weight of 356.33 g/mol. Its IUPAC name is 3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid
PubChem CID121285167
Molecular FormulaC19H14F2N2O3
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid
SMILESCC(F)(F)Oc1ccc(-c2ccnc(-c3cccc(C(=O)O)c3)n2)cc1
InChIInChI=1S/C19H14F2N2O3/c1-19(20,21)26-15-7-5-12(6-8-15)16-9-10-22-17(23-16)13-3-2-4-14(11-13)18(24)25/h2-11H,1H3,(H,24,25)
InChIKeyMAUQGVUQRGRVOY-UHFFFAOYSA-N
XLogP4.50
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid?
The IUPAC name of 3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid (CID 121285167) is 3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid.
What is the SMILES notation for 3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid?
The canonical SMILES for 3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid is CC(F)(F)Oc1ccc(-c2ccnc(-c3cccc(C(=O)O)c3)n2)cc1.
What is the InChIKey of 3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid?
The InChIKey is MAUQGVUQRGRVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N2O3/c1-19(20,21)26-15-7-5-12(6-8-15)16-9-10-22-17(23-16)13-3-2-4-14(11-13)18(24)25/h2-11H,1H3,(H,24,25).
What are the key properties of 3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid?
3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid has a molecular weight of 356.33 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid is sourced from PubChem (CID 121285167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).