[4-(4-chlorophenyl)-5-fluoropyrimidin-2-yl]methyl formate

C12H8ClFN2O2 — CID 174694853

IUPAC[4-(4-chlorophenyl)-5-fluoropyrimidin-2-yl]methyl formate
SMILESO=COCc1ncc(F)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H8ClFN2O2/c13-9-3-1-8(2-4-9)12-10(14)5-15-11(16-12)6-18-7-17/h1-5,7H,6H2
InChIKeyIXIKVYVGXGYBFI-UHFFFAOYSA-N
MW266.66 g/mol
LogP2.61
Rot. Bonds4

About [4-(4-chlorophenyl)-5-fluoropyrimidin-2-yl]methyl formate

[4-(4-chlorophenyl)-5-fluoropyrimidin-2-yl]methyl formate (PubChem CID 174694853) has the molecular formula C12H8ClFN2O2 and a molecular weight of 266.66 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-5-fluoropyrimidin-2-yl]methyl formate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-5-fluoropyrimidin-2-yl]methyl formate
PubChem CID174694853
Molecular FormulaC12H8ClFN2O2
Molecular Weight266.66 g/mol
Exact Mass266.03
IUPAC Name[4-(4-chlorophenyl)-5-fluoropyrimidin-2-yl]methyl formate
SMILESO=COCc1ncc(F)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H8ClFN2O2/c13-9-3-1-8(2-4-9)12-10(14)5-15-11(16-12)6-18-7-17/h1-5,7H,6H2
InChIKeyIXIKVYVGXGYBFI-UHFFFAOYSA-N
XLogP2.61
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.66
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-5-fluoropyrimidin-2-yl]methyl formate?
The IUPAC name of [4-(4-chlorophenyl)-5-fluoropyrimidin-2-yl]methyl formate (CID 174694853) is [4-(4-chlorophenyl)-5-fluoropyrimidin-2-yl]methyl formate.
What is the SMILES notation for [4-(4-chlorophenyl)-5-fluoropyrimidin-2-yl]methyl formate?
The canonical SMILES for [4-(4-chlorophenyl)-5-fluoropyrimidin-2-yl]methyl formate is O=COCc1ncc(F)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of [4-(4-chlorophenyl)-5-fluoropyrimidin-2-yl]methyl formate?
The InChIKey is IXIKVYVGXGYBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN2O2/c13-9-3-1-8(2-4-9)12-10(14)5-15-11(16-12)6-18-7-17/h1-5,7H,6H2.
What are the key properties of [4-(4-chlorophenyl)-5-fluoropyrimidin-2-yl]methyl formate?
[4-(4-chlorophenyl)-5-fluoropyrimidin-2-yl]methyl formate has a molecular weight of 266.66 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-5-fluoropyrimidin-2-yl]methyl formate is sourced from PubChem (CID 174694853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).