(2R)-3-bromo-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-(trifluoromethyl)aniline;methane

C34H42Br4Cl2F6N4O9 — CID 157086431

About (2R)-3-bromo-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-(trifluoromethyl)aniline;methane

(2R)-3-bromo-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-(trifluoromethyl)aniline;methane (PubChem CID 157086431) has the molecular formula C34H42Br4Cl2F6N4O9 and a molecular weight of 1155.24 g/mol. Its IUPAC name is (2R)-3-bromo-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-(trifluoromethyl)aniline;methane.

Molecular Properties

• Compound Name: (2R)-3-bromo-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-(trifluoromethyl)aniline;methane
• PubChem CID: 157086431
• Molecular Formula: C34H42Br4Cl2F6N4O9
• Molecular Weight: 1155.24 g/mol
• Exact Mass: 1149.90
• IUPAC Name: (2R)-3-bromo-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-(trifluoromethyl)aniline;methane
• SMILES: C.C.C[C@](O)(CBr)C(=O)Cl.C[C@](O)(CBr)C(=O)Cl.C[C@](O)(CBr)C(=O)O.[C-]#[N+]c1ccc(N)cc1C(F)(F)F.[C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)CBr)cc1C(F)(F)F
• InChI: InChI=1S/C12H10BrF3N2O2.C8H5F3N2.2C4H6BrClO2.C4H7BrO3.2CH4/c1-11(20,6-13)10(19)18-7-3-4-9(17-2)8(5-7)12(14,15)16;1-13-7-3-2-5(12)4-6(7)8(9,10)11;3*1-4(8,2-5)3(6)7;;/h3-5,20H,6H2,1H3,(H,18,19);2-4H,12H2;2*8H,2H2,1H3;8H,2H2,1H3,(H,6,7);2*1H4/t11-;;3*4-;;/m0.000../s1
• InChIKey: AEDHNNQOMQJUFL-NKUUJNDDSA-N
• XLogP: 9.46
• TPSA: 216.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.24
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-bromo-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-(trifluoromethyl)aniline;methane?

The IUPAC name of (2R)-3-bromo-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-(trifluoromethyl)aniline;methane (CID 157086431) is (2R)-3-bromo-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-(trifluoromethyl)aniline;methane.

What is the SMILES notation for (2R)-3-bromo-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-(trifluoromethyl)aniline;methane?

The canonical SMILES for (2R)-3-bromo-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-(trifluoromethyl)aniline;methane is C.C.C[C@](O)(CBr)C(=O)Cl.C[C@](O)(CBr)C(=O)Cl.C[C@](O)(CBr)C(=O)O.[C-]#[N+]c1ccc(N)cc1C(F)(F)F.[C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)CBr)cc1C(F)(F)F.

What is the InChIKey of (2R)-3-bromo-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-(trifluoromethyl)aniline;methane?

The InChIKey is AEDHNNQOMQJUFL-NKUUJNDDSA-N. The full InChI is InChI=1S/C12H10BrF3N2O2.C8H5F3N2.2C4H6BrClO2.C4H7BrO3.2CH4/c1-11(20,6-13)10(19)18-7-3-4-9(17-2)8(5-7)12(14,15)16;1-13-7-3-2-5(12)4-6(7)8(9,10)11;3*1-4(8,2-5)3(6)7;;/h3-5,20H,6H2,1H3,(H,18,19);2-4H,12H2;2*8H,2H2,1H3;8H,2H2,1H3,(H,6,7);2*1H4/t11-;;3*4-;;/m0.000../s1.

What are the key properties of (2R)-3-bromo-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-(trifluoromethyl)aniline;methane?

(2R)-3-bromo-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-(trifluoromethyl)aniline;methane has a molecular weight of 1155.24 g/mol, XLogP of 9.46, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-bromo-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-(trifluoromethyl)aniline;methane is sourced from PubChem (CID 157086431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).