deuterium monohydride;5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-prop-2-enyl-1,3,4-oxadiazol-2-amine

C17H14F3IN4O — CID 161004349

About deuterium monohydride;5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-prop-2-enyl-1,3,4-oxadiazol-2-amine

deuterium monohydride;5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-prop-2-enyl-1,3,4-oxadiazol-2-amine (PubChem CID 161004349) has the molecular formula C17H14F3IN4O and a molecular weight of 475.23 g/mol. Its IUPAC name is deuterium monohydride;5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-prop-2-enyl-1,3,4-oxadiazol-2-amine.

Molecular Properties

• Compound Name: deuterium monohydride;5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-prop-2-enyl-1,3,4-oxadiazol-2-amine
• PubChem CID: 161004349
• Molecular Formula: C17H14F3IN4O
• Molecular Weight: 475.23 g/mol
• Exact Mass: 475.02
• IUPAC Name: deuterium monohydride;5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-prop-2-enyl-1,3,4-oxadiazol-2-amine
• SMILES: C=CCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1.[H][2H]
• InChI: InChI=1S/C17H12F3IN4O.H2/c1-2-7-22-17-25-24-16(26-17)10-4-5-11(18)14(20)15(10)23-13-6-3-9(21)8-12(13)19;/h2-6,8,23H,1,7H2,(H,22,25);1H/i;1+1
• InChIKey: TWHOUMSXLGKEBQ-IEOVAKBOSA-N
• XLogP: 5.35
• TPSA: 62.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.23
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of deuterium monohydride;5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-prop-2-enyl-1,3,4-oxadiazol-2-amine?

The IUPAC name of deuterium monohydride;5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-prop-2-enyl-1,3,4-oxadiazol-2-amine (CID 161004349) is deuterium monohydride;5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-prop-2-enyl-1,3,4-oxadiazol-2-amine.

What is the SMILES notation for deuterium monohydride;5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-prop-2-enyl-1,3,4-oxadiazol-2-amine?

The canonical SMILES for deuterium monohydride;5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-prop-2-enyl-1,3,4-oxadiazol-2-amine is C=CCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1.[H][2H].

What is the InChIKey of deuterium monohydride;5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-prop-2-enyl-1,3,4-oxadiazol-2-amine?

The InChIKey is TWHOUMSXLGKEBQ-IEOVAKBOSA-N. The full InChI is InChI=1S/C17H12F3IN4O.H2/c1-2-7-22-17-25-24-16(26-17)10-4-5-11(18)14(20)15(10)23-13-6-3-9(21)8-12(13)19;/h2-6,8,23H,1,7H2,(H,22,25);1H/i;1+1.

What are the key properties of deuterium monohydride;5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-prop-2-enyl-1,3,4-oxadiazol-2-amine?

deuterium monohydride;5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-prop-2-enyl-1,3,4-oxadiazol-2-amine has a molecular weight of 475.23 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for deuterium monohydride;5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-prop-2-enyl-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 161004349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).