[4-(2,3-difluorophenyl)-4-(fluoromethyl)-1,3-thiazin-2-yl]carbamic acid

C₁₂H₉F₃N₂O₂S — CID 118871904

About [4-(2,3-difluorophenyl)-4-(fluoromethyl)-1,3-thiazin-2-yl]carbamic acid

[4-(2,3-difluorophenyl)-4-(fluoromethyl)-1,3-thiazin-2-yl]carbamic acid (PubChem CID 118871904) has the molecular formula C₁₂H₉F₃N₂O₂S and a molecular weight of 302.28 g/mol. Its IUPAC name is [4-(2,3-difluorophenyl)-4-(fluoromethyl)-1,3-thiazin-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [4-(2,3-difluorophenyl)-4-(fluoromethyl)-1,3-thiazin-2-yl]carbamic acid
• PubChem CID: 118871904
• Molecular Formula: C₁₂H₉F₃N₂O₂S
• Molecular Weight: 302.28 g/mol
• Exact Mass: 302.03
• IUPAC Name: [4-(2,3-difluorophenyl)-4-(fluoromethyl)-1,3-thiazin-2-yl]carbamic acid
• SMILES: O=C(O)NC1=NC(CF)(c2cccc(F)c2F)C=CS1
• InChI: InChI=1S/C12H9F3N2O2S/c13-6-12(7-2-1-3-8(14)9(7)15)4-5-20-10(17-12)16-11(18)19/h1-5H,6H2,(H,16,17)(H,18,19)
• InChIKey: PDCVFVNOTZCIDM-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 61.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	302.28
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-difluorophenyl)-4-(fluoromethyl)-1,3-thiazin-2-yl]carbamic acid?

The IUPAC name of [4-(2,3-difluorophenyl)-4-(fluoromethyl)-1,3-thiazin-2-yl]carbamic acid (CID 118871904) is [4-(2,3-difluorophenyl)-4-(fluoromethyl)-1,3-thiazin-2-yl]carbamic acid.

What is the SMILES notation for [4-(2,3-difluorophenyl)-4-(fluoromethyl)-1,3-thiazin-2-yl]carbamic acid?

The canonical SMILES for [4-(2,3-difluorophenyl)-4-(fluoromethyl)-1,3-thiazin-2-yl]carbamic acid is O=C(O)NC1=NC(CF)(c2cccc(F)c2F)C=CS1.

What is the InChIKey of [4-(2,3-difluorophenyl)-4-(fluoromethyl)-1,3-thiazin-2-yl]carbamic acid?

The InChIKey is PDCVFVNOTZCIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2S/c13-6-12(7-2-1-3-8(14)9(7)15)4-5-20-10(17-12)16-11(18)19/h1-5H,6H2,(H,16,17)(H,18,19).

What are the key properties of [4-(2,3-difluorophenyl)-4-(fluoromethyl)-1,3-thiazin-2-yl]carbamic acid?

[4-(2,3-difluorophenyl)-4-(fluoromethyl)-1,3-thiazin-2-yl]carbamic acid has a molecular weight of 302.28 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2,3-difluorophenyl)-4-(fluoromethyl)-1,3-thiazin-2-yl]carbamic acid is sourced from PubChem (CID 118871904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118871904 — identifiers, structure, computed properties (public domain)

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