methyl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-4-phenylthiophene-3-carboxylate

C21H10ClF16NO3S — CID 3420148

About methyl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-4-phenylthiophene-3-carboxylate

methyl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-4-phenylthiophene-3-carboxylate (PubChem CID 3420148) has the molecular formula C21H10ClF16NO3S and a molecular weight of 695.80 g/mol. Its IUPAC name is methyl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-4-phenylthiophene-3-carboxylate
• PubChem CID: 3420148
• Molecular Formula: C21H10ClF16NO3S
• Molecular Weight: 695.80 g/mol
• Exact Mass: 694.98
• IUPAC Name: methyl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-4-phenylthiophene-3-carboxylate
• SMILES: COC(=O)c1c(-c2ccccc2)csc1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
• InChI: InChI=1S/C21H10ClF16NO3S/c1-42-12(40)10-9(8-5-3-2-4-6-8)7-43-11(10)39-13(41)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)21(22,37)38/h2-7H,1H3,(H,39,41)
• InChIKey: IKXDPOWIZNFNJV-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.80
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-4-phenylthiophene-3-carboxylate?

The IUPAC name of methyl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-4-phenylthiophene-3-carboxylate (CID 3420148) is methyl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-4-phenylthiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-4-phenylthiophene-3-carboxylate?

The canonical SMILES for methyl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-4-phenylthiophene-3-carboxylate is COC(=O)c1c(-c2ccccc2)csc1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl.

What is the InChIKey of methyl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-4-phenylthiophene-3-carboxylate?

The InChIKey is IKXDPOWIZNFNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10ClF16NO3S/c1-42-12(40)10-9(8-5-3-2-4-6-8)7-43-11(10)39-13(41)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)21(22,37)38/h2-7H,1H3,(H,39,41).

What are the key properties of methyl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-4-phenylthiophene-3-carboxylate?

methyl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 695.80 g/mol, XLogP of 8.42, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 3420148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).