(3-hydroxy-2-pyrimidin-5-ylphenyl) 2,2,2-trifluoroacetate

C12H7F3N2O3 — CID 140563087

IUPAC(3-hydroxy-2-pyrimidin-5-ylphenyl) 2,2,2-trifluoroacetate
SMILESO=C(Oc1cccc(O)c1-c1cncnc1)C(F)(F)F
InChIInChI=1S/C12H7F3N2O3/c13-12(14,15)11(19)20-9-3-1-2-8(18)10(9)7-4-16-6-17-5-7/h1-6,18H
InChIKeyBWVMSIBZQSYVFC-UHFFFAOYSA-N
MW284.19 g/mol
LogP2.32
Rot. Bonds2

About (3-hydroxy-2-pyrimidin-5-ylphenyl) 2,2,2-trifluoroacetate

(3-hydroxy-2-pyrimidin-5-ylphenyl) 2,2,2-trifluoroacetate (PubChem CID 140563087) has the molecular formula C12H7F3N2O3 and a molecular weight of 284.19 g/mol. Its IUPAC name is (3-hydroxy-2-pyrimidin-5-ylphenyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(3-hydroxy-2-pyrimidin-5-ylphenyl) 2,2,2-trifluoroacetate
PubChem CID140563087
Molecular FormulaC12H7F3N2O3
Molecular Weight284.19 g/mol
Exact Mass284.04
IUPAC Name(3-hydroxy-2-pyrimidin-5-ylphenyl) 2,2,2-trifluoroacetate
SMILESO=C(Oc1cccc(O)c1-c1cncnc1)C(F)(F)F
InChIInChI=1S/C12H7F3N2O3/c13-12(14,15)11(19)20-9-3-1-2-8(18)10(9)7-4-16-6-17-5-7/h1-6,18H
InChIKeyBWVMSIBZQSYVFC-UHFFFAOYSA-N
XLogP2.32
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.19
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(1,1,3-trioxo-1,2-benzothiazol-4-yl) 2,2,2-trifluoroacetate
CID 54372980
(2-methoxyphenyl) 2,2,2-trifluoroacetate
CID 613204
[2-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate
CID 91695328
[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl] 2,2,2-trifluoroacetate
CID 5201164
(2,3-difluoro-4-hydroxyphenyl) 2,2,2-trifluoroacetate
CID 145086138
(2,5-dihydroxy-1H-pyrrol-3-yl) 2,2,2-trifluoroacetate
CID 91237543
[3-(2,2,2-trifluoroacetyl)oxy-2-[1-(2,2,2-trifluoroacetyl)oxyethenyl]phenyl] 2,2,2-trifluoroacetate
CID 91694735
[3-carbamoyl-2-(2-methoxyphenyl)phenyl] 2,2,2-trifluoroacetate
CID 143233935
(2-pyridin-2-ylphenyl) 2,2,2-trifluoroacetate
CID 102529652
(3-amino-2-methylsulfanylphenyl) 2,2,2-trifluoroacetate
CID 139688338
methyl 8-(2,2,2-trifluoroacetyl)oxyquinoline-2-carboxylate
CID 22730740
[4-(3-bromo-2-fluorophenoxy)-6-hydroxyquinazolin-7-yl] 2,2,2-trifluoroacetate
CID 138542984

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-pyrimidin-5-ylphenyl) 2,2,2-trifluoroacetate?
The IUPAC name of (3-hydroxy-2-pyrimidin-5-ylphenyl) 2,2,2-trifluoroacetate (CID 140563087) is (3-hydroxy-2-pyrimidin-5-ylphenyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (3-hydroxy-2-pyrimidin-5-ylphenyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (3-hydroxy-2-pyrimidin-5-ylphenyl) 2,2,2-trifluoroacetate is O=C(Oc1cccc(O)c1-c1cncnc1)C(F)(F)F.
What is the InChIKey of (3-hydroxy-2-pyrimidin-5-ylphenyl) 2,2,2-trifluoroacetate?
The InChIKey is BWVMSIBZQSYVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N2O3/c13-12(14,15)11(19)20-9-3-1-2-8(18)10(9)7-4-16-6-17-5-7/h1-6,18H.
What are the key properties of (3-hydroxy-2-pyrimidin-5-ylphenyl) 2,2,2-trifluoroacetate?
(3-hydroxy-2-pyrimidin-5-ylphenyl) 2,2,2-trifluoroacetate has a molecular weight of 284.19 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-pyrimidin-5-ylphenyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 140563087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).