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

C19H14F2N2O3 — CID 121285164

IUPAC4-[2-[2-(1,1-difluoroethoxy)phenyl]pyrimidin-4-yl]benzoic acid
SMILESCC(F)(F)Oc1ccccc1-c1nccc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C19H14F2N2O3/c1-19(20,21)26-16-5-3-2-4-14(16)17-22-11-10-15(23-17)12-6-8-13(9-7-12)18(24)25/h2-11H,1H3,(H,24,25)
InChIKeyUYOHMSJQXWOBCD-UHFFFAOYSA-N
MW356.33 g/mol
LogP4.50
Rot. Bonds5

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

4-[2-[2-(1,1-difluoroethoxy)phenyl]pyrimidin-4-yl]benzoic acid (PubChem CID 121285164) has the molecular formula C19H14F2N2O3 and a molecular weight of 356.33 g/mol. Its IUPAC name is 4-[2-[2-(1,1-difluoroethoxy)phenyl]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-(1,1-difluoroethoxy)phenyl]pyrimidin-4-yl]benzoic acid
PubChem CID121285164
Molecular FormulaC19H14F2N2O3
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name4-[2-[2-(1,1-difluoroethoxy)phenyl]pyrimidin-4-yl]benzoic acid
SMILESCC(F)(F)Oc1ccccc1-c1nccc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C19H14F2N2O3/c1-19(20,21)26-16-5-3-2-4-14(16)17-22-11-10-15(23-17)12-6-8-13(9-7-12)18(24)25/h2-11H,1H3,(H,24,25)
InChIKeyUYOHMSJQXWOBCD-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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Related Compounds

4-[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzoic acid
CID 11493928
4-(2-phenylpyrimidin-4-yl)benzoic acid
CID 11637659
ethane;4-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid
CID 143218295
2-[2-(trifluoromethoxy)phenyl]pyridine-4-carboxylic acid
CID 50999403
4-[2-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]benzoic acid
CID 143556777
3-[4-(4-phenylphenyl)pyrimidin-2-yl]benzoic acid
CID 11523191
4-[2-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid
CID 134627368
3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid
CID 11580141
2-[2-(2-fluorophenyl)pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 56873737
4-(4-methylpyrimidin-2-yl)benzoic acid
CID 105467466
2,4-bis(4-phenylphenyl)pyrimidine
CID 138636531
4-pyrimidin-2-ylbenzoic acid;hydrochloride
CID 45117414

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(1,1-difluoroethoxy)phenyl]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[2-[2-(1,1-difluoroethoxy)phenyl]pyrimidin-4-yl]benzoic acid (CID 121285164) is 4-[2-[2-(1,1-difluoroethoxy)phenyl]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-[2-(1,1-difluoroethoxy)phenyl]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[2-[2-(1,1-difluoroethoxy)phenyl]pyrimidin-4-yl]benzoic acid is CC(F)(F)Oc1ccccc1-c1nccc(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[2-[2-(1,1-difluoroethoxy)phenyl]pyrimidin-4-yl]benzoic acid?
The InChIKey is UYOHMSJQXWOBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N2O3/c1-19(20,21)26-16-5-3-2-4-14(16)17-22-11-10-15(23-17)12-6-8-13(9-7-12)18(24)25/h2-11H,1H3,(H,24,25).
What are the key properties of 4-[2-[2-(1,1-difluoroethoxy)phenyl]pyrimidin-4-yl]benzoic acid?
4-[2-[2-(1,1-difluoroethoxy)phenyl]pyrimidin-4-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 4-[2-[2-(1,1-difluoroethoxy)phenyl]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 121285164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).