3-[6-[2-[5-(1,1-difluoroethyl)cyclopenta-1,4-dien-1-yl]-2-methylpropyl]-3-methylidene-1,2-dihydroinden-2-yl]-N-methylhepta-1,6-dien-2-amine

C29H37F2N — CID 134546884

About 3-[6-[2-[5-(1,1-difluoroethyl)cyclopenta-1,4-dien-1-yl]-2-methylpropyl]-3-methylidene-1,2-dihydroinden-2-yl]-N-methylhepta-1,6-dien-2-amine

3-[6-[2-[5-(1,1-difluoroethyl)cyclopenta-1,4-dien-1-yl]-2-methylpropyl]-3-methylidene-1,2-dihydroinden-2-yl]-N-methylhepta-1,6-dien-2-amine (PubChem CID 134546884) has the molecular formula C29H37F2N and a molecular weight of 437.62 g/mol. Its IUPAC name is 3-[6-[2-[5-(1,1-difluoroethyl)cyclopenta-1,4-dien-1-yl]-2-methylpropyl]-3-methylidene-1,2-dihydroinden-2-yl]-N-methylhepta-1,6-dien-2-amine.

Molecular Properties

• Compound Name: 3-[6-[2-[5-(1,1-difluoroethyl)cyclopenta-1,4-dien-1-yl]-2-methylpropyl]-3-methylidene-1,2-dihydroinden-2-yl]-N-methylhepta-1,6-dien-2-amine
• PubChem CID: 134546884
• Molecular Formula: C29H37F2N
• Molecular Weight: 437.62 g/mol
• Exact Mass: 437.29
• IUPAC Name: 3-[6-[2-[5-(1,1-difluoroethyl)cyclopenta-1,4-dien-1-yl]-2-methylpropyl]-3-methylidene-1,2-dihydroinden-2-yl]-N-methylhepta-1,6-dien-2-amine
• SMILES: C=CCCC(C(=C)NC)C1Cc2cc(CC(C)(C)C3=CCC=C3C(C)(F)F)ccc2C1=C
• InChI: InChI=1S/C29H37F2N/c1-8-9-11-24(20(3)32-7)25-17-22-16-21(14-15-23(22)19(25)2)18-28(4,5)26-12-10-13-27(26)29(6,30)31/h8,12-16,24-25,32H,1-3,9-11,17-18H2,4-7H3
• InChIKey: KYRZUENUSXUXMS-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.62
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[5-(1,1-difluoroethyl)cyclopenta-1,4-dien-1-yl]-2-methylpropyl]-3-methylidene-1,2-dihydroinden-2-yl]-N-methylhepta-1,6-dien-2-amine?

The IUPAC name of 3-[6-[2-[5-(1,1-difluoroethyl)cyclopenta-1,4-dien-1-yl]-2-methylpropyl]-3-methylidene-1,2-dihydroinden-2-yl]-N-methylhepta-1,6-dien-2-amine (CID 134546884) is 3-[6-[2-[5-(1,1-difluoroethyl)cyclopenta-1,4-dien-1-yl]-2-methylpropyl]-3-methylidene-1,2-dihydroinden-2-yl]-N-methylhepta-1,6-dien-2-amine.

What is the SMILES notation for 3-[6-[2-[5-(1,1-difluoroethyl)cyclopenta-1,4-dien-1-yl]-2-methylpropyl]-3-methylidene-1,2-dihydroinden-2-yl]-N-methylhepta-1,6-dien-2-amine?

The canonical SMILES for 3-[6-[2-[5-(1,1-difluoroethyl)cyclopenta-1,4-dien-1-yl]-2-methylpropyl]-3-methylidene-1,2-dihydroinden-2-yl]-N-methylhepta-1,6-dien-2-amine is C=CCCC(C(=C)NC)C1Cc2cc(CC(C)(C)C3=CCC=C3C(C)(F)F)ccc2C1=C.

What is the InChIKey of 3-[6-[2-[5-(1,1-difluoroethyl)cyclopenta-1,4-dien-1-yl]-2-methylpropyl]-3-methylidene-1,2-dihydroinden-2-yl]-N-methylhepta-1,6-dien-2-amine?

The InChIKey is KYRZUENUSXUXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N/c1-8-9-11-24(20(3)32-7)25-17-22-16-21(14-15-23(22)19(25)2)18-28(4,5)26-12-10-13-27(26)29(6,30)31/h8,12-16,24-25,32H,1-3,9-11,17-18H2,4-7H3.

What are the key properties of 3-[6-[2-[5-(1,1-difluoroethyl)cyclopenta-1,4-dien-1-yl]-2-methylpropyl]-3-methylidene-1,2-dihydroinden-2-yl]-N-methylhepta-1,6-dien-2-amine?

3-[6-[2-[5-(1,1-difluoroethyl)cyclopenta-1,4-dien-1-yl]-2-methylpropyl]-3-methylidene-1,2-dihydroinden-2-yl]-N-methylhepta-1,6-dien-2-amine has a molecular weight of 437.62 g/mol, XLogP of 7.67, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[5-(1,1-difluoroethyl)cyclopenta-1,4-dien-1-yl]-2-methylpropyl]-3-methylidene-1,2-dihydroinden-2-yl]-N-methylhepta-1,6-dien-2-amine is sourced from PubChem (CID 134546884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).