methyl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate

C14H10F4N2O2S — CID 713749

IUPACmethyl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C14H10F4N2O2S/c1-22-12(21)7-23-13-19-10(6-11(20-13)14(16,17)18)8-2-4-9(15)5-3-8/h2-6H,7H2,1H3
InChIKeyZYXANXJZJJKCSZ-UHFFFAOYSA-N
MW346.31 g/mol
LogP3.57
Rot. Bonds4

About methyl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate

methyl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate (PubChem CID 713749) has the molecular formula C14H10F4N2O2S and a molecular weight of 346.31 g/mol. Its IUPAC name is methyl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
PubChem CID713749
Molecular FormulaC14H10F4N2O2S
Molecular Weight346.31 g/mol
Exact Mass346.04
IUPAC Namemethyl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C14H10F4N2O2S/c1-22-12(21)7-23-13-19-10(6-11(20-13)14(16,17)18)8-2-4-9(15)5-3-8/h2-6H,7H2,1H3
InChIKeyZYXANXJZJJKCSZ-UHFFFAOYSA-N
XLogP3.57
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate (CID 713749) is methyl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate is COC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1.
What is the InChIKey of methyl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
The InChIKey is ZYXANXJZJJKCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F4N2O2S/c1-22-12(21)7-23-13-19-10(6-11(20-13)14(16,17)18)8-2-4-9(15)5-3-8/h2-6H,7H2,1H3.
What are the key properties of methyl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
methyl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate has a molecular weight of 346.31 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 713749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).