2-fluoro-N-[(Z)-3-iodo-4-methyl-2-[(Z)-prop-1-enyl]pent-2-enyl]-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,5-dien-1-amine

C18H24F4INS — CID 163887991

About 2-fluoro-N-[(Z)-3-iodo-4-methyl-2-[(Z)-prop-1-enyl]pent-2-enyl]-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,5-dien-1-amine

2-fluoro-N-[(Z)-3-iodo-4-methyl-2-[(Z)-prop-1-enyl]pent-2-enyl]-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,5-dien-1-amine (PubChem CID 163887991) has the molecular formula C18H24F4INS and a molecular weight of 489.36 g/mol. Its IUPAC name is 2-fluoro-N-[(Z)-3-iodo-4-methyl-2-[(Z)-prop-1-enyl]pent-2-enyl]-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,5-dien-1-amine.

Molecular Properties

• Compound Name: 2-fluoro-N-[(Z)-3-iodo-4-methyl-2-[(Z)-prop-1-enyl]pent-2-enyl]-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,5-dien-1-amine
• PubChem CID: 163887991
• Molecular Formula: C18H24F4INS
• Molecular Weight: 489.36 g/mol
• Exact Mass: 489.06
• IUPAC Name: 2-fluoro-N-[(Z)-3-iodo-4-methyl-2-[(Z)-prop-1-enyl]pent-2-enyl]-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,5-dien-1-amine
• SMILES: C/C=C\C(CNC1=C(F)CC(C)C(SCC(F)(F)F)=C1)=C(\I)C(C)C
• InChI: InChI=1S/C18H24F4INS/c1-5-6-13(17(23)11(2)3)9-24-15-8-16(12(4)7-14(15)19)25-10-18(20,21)22/h5-6,8,11-12,24H,7,9-10H2,1-4H3/b6-5-,17-13-
• InChIKey: PZBKPTAWBGPLBU-OFOAVPNASA-N
• XLogP: 6.90
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.36
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(Z)-3-iodo-4-methyl-2-[(Z)-prop-1-enyl]pent-2-enyl]-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,5-dien-1-amine?

The IUPAC name of 2-fluoro-N-[(Z)-3-iodo-4-methyl-2-[(Z)-prop-1-enyl]pent-2-enyl]-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,5-dien-1-amine (CID 163887991) is 2-fluoro-N-[(Z)-3-iodo-4-methyl-2-[(Z)-prop-1-enyl]pent-2-enyl]-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,5-dien-1-amine.

What is the SMILES notation for 2-fluoro-N-[(Z)-3-iodo-4-methyl-2-[(Z)-prop-1-enyl]pent-2-enyl]-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,5-dien-1-amine?

The canonical SMILES for 2-fluoro-N-[(Z)-3-iodo-4-methyl-2-[(Z)-prop-1-enyl]pent-2-enyl]-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,5-dien-1-amine is C/C=C\C(CNC1=C(F)CC(C)C(SCC(F)(F)F)=C1)=C(\I)C(C)C.

What is the InChIKey of 2-fluoro-N-[(Z)-3-iodo-4-methyl-2-[(Z)-prop-1-enyl]pent-2-enyl]-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,5-dien-1-amine?

The InChIKey is PZBKPTAWBGPLBU-OFOAVPNASA-N. The full InChI is InChI=1S/C18H24F4INS/c1-5-6-13(17(23)11(2)3)9-24-15-8-16(12(4)7-14(15)19)25-10-18(20,21)22/h5-6,8,11-12,24H,7,9-10H2,1-4H3/b6-5-,17-13-.

What are the key properties of 2-fluoro-N-[(Z)-3-iodo-4-methyl-2-[(Z)-prop-1-enyl]pent-2-enyl]-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,5-dien-1-amine?

2-fluoro-N-[(Z)-3-iodo-4-methyl-2-[(Z)-prop-1-enyl]pent-2-enyl]-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,5-dien-1-amine has a molecular weight of 489.36 g/mol, XLogP of 6.90, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[(Z)-3-iodo-4-methyl-2-[(Z)-prop-1-enyl]pent-2-enyl]-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 163887991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).