(2S)-2-(4-bromo-2-fluorophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C13H8BrF4N3OS — CID 99810842

IUPAC(2S)-2-(4-bromo-2-fluorophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESNC(=O)[C@@H](Sc1nccc(C(F)(F)F)n1)c1ccc(Br)cc1F
InChIInChI=1S/C13H8BrF4N3OS/c14-6-1-2-7(8(15)5-6)10(11(19)22)23-12-20-4-3-9(21-12)13(16,17)18/h1-5,10H,(H2,19,22)/t10-/m0/s1
InChIKeyLVJYMZRUAPRHPZ-JTQLQIEISA-N
MW410.19 g/mol
LogP3.72
Rot. Bonds4

About (2S)-2-(4-bromo-2-fluorophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

(2S)-2-(4-bromo-2-fluorophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 99810842) has the molecular formula C13H8BrF4N3OS and a molecular weight of 410.19 g/mol. Its IUPAC name is (2S)-2-(4-bromo-2-fluorophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound Name(2S)-2-(4-bromo-2-fluorophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID99810842
Molecular FormulaC13H8BrF4N3OS
Molecular Weight410.19 g/mol
Exact Mass408.95
IUPAC Name(2S)-2-(4-bromo-2-fluorophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESNC(=O)[C@@H](Sc1nccc(C(F)(F)F)n1)c1ccc(Br)cc1F
InChIInChI=1S/C13H8BrF4N3OS/c14-6-1-2-7(8(15)5-6)10(11(19)22)23-12-20-4-3-9(21-12)13(16,17)18/h1-5,10H,(H2,19,22)/t10-/m0/s1
InChIKeyLVJYMZRUAPRHPZ-JTQLQIEISA-N
XLogP3.72
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.19
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromo-2-fluorophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of (2S)-2-(4-bromo-2-fluorophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 99810842) is (2S)-2-(4-bromo-2-fluorophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for (2S)-2-(4-bromo-2-fluorophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for (2S)-2-(4-bromo-2-fluorophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is NC(=O)[C@@H](Sc1nccc(C(F)(F)F)n1)c1ccc(Br)cc1F.
What is the InChIKey of (2S)-2-(4-bromo-2-fluorophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is LVJYMZRUAPRHPZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H8BrF4N3OS/c14-6-1-2-7(8(15)5-6)10(11(19)22)23-12-20-4-3-9(21-12)13(16,17)18/h1-5,10H,(H2,19,22)/t10-/m0/s1.
What are the key properties of (2S)-2-(4-bromo-2-fluorophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
(2S)-2-(4-bromo-2-fluorophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 410.19 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromo-2-fluorophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 99810842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).