3-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]oxetan-3-ol

C13H10ClFN2O2 — CID 172591215

IUPAC3-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]oxetan-3-ol
SMILESOC1(c2cccc(-c3nc(Cl)ncc3F)c2)COC1
InChIInChI=1S/C13H10ClFN2O2/c14-12-16-5-10(15)11(17-12)8-2-1-3-9(4-8)13(18)6-19-7-13/h1-5,18H,6-7H2
InChIKeyJMECSGKIIBPSHH-UHFFFAOYSA-N
MW280.69 g/mol
LogP2.15
Rot. Bonds2

About 3-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]oxetan-3-ol

3-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]oxetan-3-ol (PubChem CID 172591215) has the molecular formula C13H10ClFN2O2 and a molecular weight of 280.69 g/mol. Its IUPAC name is 3-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]oxetan-3-ol.

Molecular Properties

Compound Name3-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]oxetan-3-ol
PubChem CID172591215
Molecular FormulaC13H10ClFN2O2
Molecular Weight280.69 g/mol
Exact Mass280.04
IUPAC Name3-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]oxetan-3-ol
SMILESOC1(c2cccc(-c3nc(Cl)ncc3F)c2)COC1
InChIInChI=1S/C13H10ClFN2O2/c14-12-16-5-10(15)11(17-12)8-2-1-3-9(4-8)13(18)6-19-7-13/h1-5,18H,6-7H2
InChIKeyJMECSGKIIBPSHH-UHFFFAOYSA-N
XLogP2.15
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.69
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]oxetan-3-ol?
The IUPAC name of 3-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]oxetan-3-ol (CID 172591215) is 3-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]oxetan-3-ol.
What is the SMILES notation for 3-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]oxetan-3-ol?
The canonical SMILES for 3-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]oxetan-3-ol is OC1(c2cccc(-c3nc(Cl)ncc3F)c2)COC1.
What is the InChIKey of 3-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]oxetan-3-ol?
The InChIKey is JMECSGKIIBPSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O2/c14-12-16-5-10(15)11(17-12)8-2-1-3-9(4-8)13(18)6-19-7-13/h1-5,18H,6-7H2.
What are the key properties of 3-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]oxetan-3-ol?
3-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]oxetan-3-ol has a molecular weight of 280.69 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chloro-5-fluoropyrimidin-4-yl)phenyl]oxetan-3-ol is sourced from PubChem (CID 172591215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).