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

C16H14F4N2O2S — CID 993296

IUPACpropan-2-yl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
SMILESCC(C)OC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H14F4N2O2S/c1-9(2)24-14(23)8-25-15-21-12(7-13(22-15)16(18,19)20)10-3-5-11(17)6-4-10/h3-7,9H,8H2,1-2H3
InChIKeyPCCRHMIWBUKFAG-UHFFFAOYSA-N
MW374.36 g/mol
LogP4.35
Rot. Bonds5

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

propan-2-yl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate (PubChem CID 993296) has the molecular formula C16H14F4N2O2S and a molecular weight of 374.36 g/mol. Its IUPAC name is propan-2-yl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
PubChem CID993296
Molecular FormulaC16H14F4N2O2S
Molecular Weight374.36 g/mol
Exact Mass374.07
IUPAC Namepropan-2-yl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
SMILESCC(C)OC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H14F4N2O2S/c1-9(2)24-14(23)8-25-15-21-12(7-13(22-15)16(18,19)20)10-3-5-11(17)6-4-10/h3-7,9H,8H2,1-2H3
InChIKeyPCCRHMIWBUKFAG-UHFFFAOYSA-N
XLogP4.35
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of propan-2-yl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate (CID 993296) is propan-2-yl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for propan-2-yl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for propan-2-yl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate is CC(C)OC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1.
What is the InChIKey of propan-2-yl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
The InChIKey is PCCRHMIWBUKFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N2O2S/c1-9(2)24-14(23)8-25-15-21-12(7-13(22-15)16(18,19)20)10-3-5-11(17)6-4-10/h3-7,9H,8H2,1-2H3.
What are the key properties of propan-2-yl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
propan-2-yl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate has a molecular weight of 374.36 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 993296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).