N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-(hydroxyamino)benzenecarbothioamide

C17H8BrF11N2OS — CID 170782745

About N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-(hydroxyamino)benzenecarbothioamide

N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-(hydroxyamino)benzenecarbothioamide (PubChem CID 170782745) has the molecular formula C17H8BrF11N2OS and a molecular weight of 577.21 g/mol. Its IUPAC name is N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-(hydroxyamino)benzenecarbothioamide.

Molecular Properties

• Compound Name: N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-(hydroxyamino)benzenecarbothioamide
• PubChem CID: 170782745
• Molecular Formula: C17H8BrF11N2OS
• Molecular Weight: 577.21 g/mol
• Exact Mass: 575.94
• IUPAC Name: N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-(hydroxyamino)benzenecarbothioamide
• SMILES: ONc1cccc(C(=S)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)c1F
• InChI: InChI=1S/C17H8BrF11N2OS/c18-9-5-6(14(20,16(24,25)26)17(27,28)29)4-8(15(21,22)23)12(9)30-13(33)7-2-1-3-10(31-32)11(7)19/h1-5,31-32H,(H,30,33)
• InChIKey: VIHNNJRXDPNQNJ-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 44.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.21
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-(hydroxyamino)benzenecarbothioamide?

The IUPAC name of N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-(hydroxyamino)benzenecarbothioamide (CID 170782745) is N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-(hydroxyamino)benzenecarbothioamide.

What is the SMILES notation for N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-(hydroxyamino)benzenecarbothioamide?

The canonical SMILES for N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-(hydroxyamino)benzenecarbothioamide is ONc1cccc(C(=S)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)c1F.

What is the InChIKey of N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-(hydroxyamino)benzenecarbothioamide?

The InChIKey is VIHNNJRXDPNQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8BrF11N2OS/c18-9-5-6(14(20,16(24,25)26)17(27,28)29)4-8(15(21,22)23)12(9)30-13(33)7-2-1-3-10(31-32)11(7)19/h1-5,31-32H,(H,30,33).

What are the key properties of N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-(hydroxyamino)benzenecarbothioamide?

N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-(hydroxyamino)benzenecarbothioamide has a molecular weight of 577.21 g/mol, XLogP of 7.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-(hydroxyamino)benzenecarbothioamide is sourced from PubChem (CID 170782745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).