3-(difluoromethoxy)-5-pyrimidin-5-ylbenzoic acid

C12H8F2N2O3 — CID 171382835

IUPAC3-(difluoromethoxy)-5-pyrimidin-5-ylbenzoic acid
SMILESO=C(O)c1cc(OC(F)F)cc(-c2cncnc2)c1
InChIInChI=1S/C12H8F2N2O3/c13-12(14)19-10-2-7(1-8(3-10)11(17)18)9-4-15-6-16-5-9/h1-6,12H,(H,17,18)
InChIKeyGFGRMEYISSOWBY-UHFFFAOYSA-N
MW266.20 g/mol
LogP2.44
Rot. Bonds4

About 3-(difluoromethoxy)-5-pyrimidin-5-ylbenzoic acid

3-(difluoromethoxy)-5-pyrimidin-5-ylbenzoic acid (PubChem CID 171382835) has the molecular formula C12H8F2N2O3 and a molecular weight of 266.20 g/mol. Its IUPAC name is 3-(difluoromethoxy)-5-pyrimidin-5-ylbenzoic acid.

Molecular Properties

Compound Name3-(difluoromethoxy)-5-pyrimidin-5-ylbenzoic acid
PubChem CID171382835
Molecular FormulaC12H8F2N2O3
Molecular Weight266.20 g/mol
Exact Mass266.05
IUPAC Name3-(difluoromethoxy)-5-pyrimidin-5-ylbenzoic acid
SMILESO=C(O)c1cc(OC(F)F)cc(-c2cncnc2)c1
InChIInChI=1S/C12H8F2N2O3/c13-12(14)19-10-2-7(1-8(3-10)11(17)18)9-4-15-6-16-5-9/h1-6,12H,(H,17,18)
InChIKeyGFGRMEYISSOWBY-UHFFFAOYSA-N
XLogP2.44
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.20
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-5-(difluoromethoxy)benzoic acid
CID 171382807
3-(difluoromethoxy)-5-(3-methylphenyl)benzoic acid
CID 171382796
3-(1-butylpyrazol-4-yl)-5-(difluoromethoxy)benzoic acid
CID 171382868
3-amino-5-(difluoromethoxy)benzoic acid
CID 167715901
3-(difluoromethoxy)-5-[1-(oxan-4-yl)pyrazol-4-yl]benzoic acid
CID 171382876
3-(difluoromethoxy)-5-[2-(trifluoromethoxy)phenyl]benzoic acid
CID 171382794
3-(difluoromethoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 167717441
3-chloro-5-pyrimidin-5-yloxybenzoic acid
CID 67051407
3-[4-(difluoromethoxy)phenyl]benzoic acid
CID 71025160
5-(3-carboxy-5-fluorophenyl)pyridine-3-carboxylic acid
CID 53223804
N-[3-(difluoromethoxy)phenyl]-5-phenylpyridine-3-carboxamide
CID 174628040
5-[3-[3,5-bis[3,5-bis(3,5-dicarboxyphenyl)phenyl]phenyl]-5-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
CID 102363703

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-5-pyrimidin-5-ylbenzoic acid?
The IUPAC name of 3-(difluoromethoxy)-5-pyrimidin-5-ylbenzoic acid (CID 171382835) is 3-(difluoromethoxy)-5-pyrimidin-5-ylbenzoic acid.
What is the SMILES notation for 3-(difluoromethoxy)-5-pyrimidin-5-ylbenzoic acid?
The canonical SMILES for 3-(difluoromethoxy)-5-pyrimidin-5-ylbenzoic acid is O=C(O)c1cc(OC(F)F)cc(-c2cncnc2)c1.
What is the InChIKey of 3-(difluoromethoxy)-5-pyrimidin-5-ylbenzoic acid?
The InChIKey is GFGRMEYISSOWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O3/c13-12(14)19-10-2-7(1-8(3-10)11(17)18)9-4-15-6-16-5-9/h1-6,12H,(H,17,18).
What are the key properties of 3-(difluoromethoxy)-5-pyrimidin-5-ylbenzoic acid?
3-(difluoromethoxy)-5-pyrimidin-5-ylbenzoic acid has a molecular weight of 266.20 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-5-pyrimidin-5-ylbenzoic acid is sourced from PubChem (CID 171382835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).