acetyl fluoride;N-[4-[amino-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]carbamoyl]-2H-azepin-6-yl]formamide;ethane

C23H23F11N4O3 — CID 145167844

About acetyl fluoride;N-[4-[amino-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]carbamoyl]-2H-azepin-6-yl]formamide;ethane

acetyl fluoride;N-[4-[amino-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]carbamoyl]-2H-azepin-6-yl]formamide;ethane (PubChem CID 145167844) has the molecular formula C23H23F11N4O3 and a molecular weight of 612.44 g/mol. Its IUPAC name is acetyl fluoride;N-[4-[amino-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]carbamoyl]-2H-azepin-6-yl]formamide;ethane.

Molecular Properties

• Compound Name: acetyl fluoride;N-[4-[amino-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]carbamoyl]-2H-azepin-6-yl]formamide;ethane
• PubChem CID: 145167844
• Molecular Formula: C23H23F11N4O3
• Molecular Weight: 612.44 g/mol
• Exact Mass: 612.16
• IUPAC Name: acetyl fluoride;N-[4-[amino-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]carbamoyl]-2H-azepin-6-yl]formamide;ethane
• SMILES: CC.CC(=O)F.Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C(F)(F)F)c1N(N)C(=O)C1=CCN=CC(NC=O)=C1
• InChI: InChI=1S/C19H14F10N4O2.C2H3FO.C2H6/c1-9-4-11(16(20,18(24,25)26)19(27,28)29)6-13(17(21,22)23)14(9)33(30)15(35)10-2-3-31-7-12(5-10)32-8-34;1-2(3)4;1-2/h2,4-8H,3,30H2,1H3,(H,32,34);1H3;1-2H3
• InChIKey: JLUVJHBHOSWENF-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 104.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.44
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl fluoride;N-[4-[amino-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]carbamoyl]-2H-azepin-6-yl]formamide;ethane?

The IUPAC name of acetyl fluoride;N-[4-[amino-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]carbamoyl]-2H-azepin-6-yl]formamide;ethane (CID 145167844) is acetyl fluoride;N-[4-[amino-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]carbamoyl]-2H-azepin-6-yl]formamide;ethane.

What is the SMILES notation for acetyl fluoride;N-[4-[amino-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]carbamoyl]-2H-azepin-6-yl]formamide;ethane?

The canonical SMILES for acetyl fluoride;N-[4-[amino-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]carbamoyl]-2H-azepin-6-yl]formamide;ethane is CC.CC(=O)F.Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C(F)(F)F)c1N(N)C(=O)C1=CCN=CC(NC=O)=C1.

What is the InChIKey of acetyl fluoride;N-[4-[amino-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]carbamoyl]-2H-azepin-6-yl]formamide;ethane?

The InChIKey is JLUVJHBHOSWENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F10N4O2.C2H3FO.C2H6/c1-9-4-11(16(20,18(24,25)26)19(27,28)29)6-13(17(21,22)23)14(9)33(30)15(35)10-2-3-31-7-12(5-10)32-8-34;1-2(3)4;1-2/h2,4-8H,3,30H2,1H3,(H,32,34);1H3;1-2H3.

What are the key properties of acetyl fluoride;N-[4-[amino-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]carbamoyl]-2H-azepin-6-yl]formamide;ethane?

acetyl fluoride;N-[4-[amino-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]carbamoyl]-2H-azepin-6-yl]formamide;ethane has a molecular weight of 612.44 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl fluoride;N-[4-[amino-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]carbamoyl]-2H-azepin-6-yl]formamide;ethane is sourced from PubChem (CID 145167844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).