1-(4-bromophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone

C14H10BrF3N2OS — CID 1254138

IUPAC1-(4-bromophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
SMILESCc1cc(C(F)(F)F)nc(SCC(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C14H10BrF3N2OS/c1-8-6-12(14(16,17)18)20-13(19-8)22-7-11(21)9-2-4-10(15)5-3-9/h2-6H,7H2,1H3
InChIKeyQZNMZMMVZXLFKJ-UHFFFAOYSA-N
MW391.21 g/mol
LogP4.54
Rot. Bonds4

About 1-(4-bromophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone

1-(4-bromophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (PubChem CID 1254138) has the molecular formula C14H10BrF3N2OS and a molecular weight of 391.21 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
PubChem CID1254138
Molecular FormulaC14H10BrF3N2OS
Molecular Weight391.21 g/mol
Exact Mass389.96
IUPAC Name1-(4-bromophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
SMILESCc1cc(C(F)(F)F)nc(SCC(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C14H10BrF3N2OS/c1-8-6-12(14(16,17)18)20-13(19-8)22-7-11(21)9-2-4-10(15)5-3-9/h2-6H,7H2,1H3
InChIKeyQZNMZMMVZXLFKJ-UHFFFAOYSA-N
XLogP4.54
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (CID 1254138) is 1-(4-bromophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is Cc1cc(C(F)(F)F)nc(SCC(=O)c2ccc(Br)cc2)n1.
What is the InChIKey of 1-(4-bromophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The InChIKey is QZNMZMMVZXLFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF3N2OS/c1-8-6-12(14(16,17)18)20-13(19-8)22-7-11(21)9-2-4-10(15)5-3-9/h2-6H,7H2,1H3.
What are the key properties of 1-(4-bromophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
1-(4-bromophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone has a molecular weight of 391.21 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is sourced from PubChem (CID 1254138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).