[3-[[5-(1,1-difluoroethyl)-3-fluorocyclohepta-1,3,5,6-tetraen-1-yl]methyl]-1-[1-(3-methylidenecyclohexyl)ethyl]pyrrolidin-2-ylidene]phosphane

C23H29F3NP — CID 143132492

About [3-[[5-(1,1-difluoroethyl)-3-fluorocyclohepta-1,3,5,6-tetraen-1-yl]methyl]-1-[1-(3-methylidenecyclohexyl)ethyl]pyrrolidin-2-ylidene]phosphane

[3-[[5-(1,1-difluoroethyl)-3-fluorocyclohepta-1,3,5,6-tetraen-1-yl]methyl]-1-[1-(3-methylidenecyclohexyl)ethyl]pyrrolidin-2-ylidene]phosphane (PubChem CID 143132492) has the molecular formula C23H29F3NP and a molecular weight of 407.46 g/mol. Its IUPAC name is [3-[[5-(1,1-difluoroethyl)-3-fluorocyclohepta-1,3,5,6-tetraen-1-yl]methyl]-1-[1-(3-methylidenecyclohexyl)ethyl]pyrrolidin-2-ylidene]phosphane.

Molecular Properties

• Compound Name: [3-[[5-(1,1-difluoroethyl)-3-fluorocyclohepta-1,3,5,6-tetraen-1-yl]methyl]-1-[1-(3-methylidenecyclohexyl)ethyl]pyrrolidin-2-ylidene]phosphane
• PubChem CID: 143132492
• Molecular Formula: C23H29F3NP
• Molecular Weight: 407.46 g/mol
• Exact Mass: 407.20
• IUPAC Name: [3-[[5-(1,1-difluoroethyl)-3-fluorocyclohepta-1,3,5,6-tetraen-1-yl]methyl]-1-[1-(3-methylidenecyclohexyl)ethyl]pyrrolidin-2-ylidene]phosphane
• SMILES: [H]/P=C1\C(CC2=CC(F)=CC(C(C)(F)F)=C=C2)CCN1C(C)C1CCCC(=C)C1
• InChI: InChI=1S/C23H29F3NP/c1-15-5-4-6-18(11-15)16(2)27-10-9-19(22(27)28)12-17-7-8-20(23(3,25)26)14-21(24)13-17/h7,13-14,16,18-19,28H,1,4-6,9-12H2,2-3H3
• InChIKey: UDAHAIFPPYGATD-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 3.24 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.46
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[5-(1,1-difluoroethyl)-3-fluorocyclohepta-1,3,5,6-tetraen-1-yl]methyl]-1-[1-(3-methylidenecyclohexyl)ethyl]pyrrolidin-2-ylidene]phosphane?

The IUPAC name of [3-[[5-(1,1-difluoroethyl)-3-fluorocyclohepta-1,3,5,6-tetraen-1-yl]methyl]-1-[1-(3-methylidenecyclohexyl)ethyl]pyrrolidin-2-ylidene]phosphane (CID 143132492) is [3-[[5-(1,1-difluoroethyl)-3-fluorocyclohepta-1,3,5,6-tetraen-1-yl]methyl]-1-[1-(3-methylidenecyclohexyl)ethyl]pyrrolidin-2-ylidene]phosphane.

What is the SMILES notation for [3-[[5-(1,1-difluoroethyl)-3-fluorocyclohepta-1,3,5,6-tetraen-1-yl]methyl]-1-[1-(3-methylidenecyclohexyl)ethyl]pyrrolidin-2-ylidene]phosphane?

The canonical SMILES for [3-[[5-(1,1-difluoroethyl)-3-fluorocyclohepta-1,3,5,6-tetraen-1-yl]methyl]-1-[1-(3-methylidenecyclohexyl)ethyl]pyrrolidin-2-ylidene]phosphane is [H]/P=C1\C(CC2=CC(F)=CC(C(C)(F)F)=C=C2)CCN1C(C)C1CCCC(=C)C1.

What is the InChIKey of [3-[[5-(1,1-difluoroethyl)-3-fluorocyclohepta-1,3,5,6-tetraen-1-yl]methyl]-1-[1-(3-methylidenecyclohexyl)ethyl]pyrrolidin-2-ylidene]phosphane?

The InChIKey is UDAHAIFPPYGATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3NP/c1-15-5-4-6-18(11-15)16(2)27-10-9-19(22(27)28)12-17-7-8-20(23(3,25)26)14-21(24)13-17/h7,13-14,16,18-19,28H,1,4-6,9-12H2,2-3H3.

What are the key properties of [3-[[5-(1,1-difluoroethyl)-3-fluorocyclohepta-1,3,5,6-tetraen-1-yl]methyl]-1-[1-(3-methylidenecyclohexyl)ethyl]pyrrolidin-2-ylidene]phosphane?

[3-[[5-(1,1-difluoroethyl)-3-fluorocyclohepta-1,3,5,6-tetraen-1-yl]methyl]-1-[1-(3-methylidenecyclohexyl)ethyl]pyrrolidin-2-ylidene]phosphane has a molecular weight of 407.46 g/mol, XLogP of 6.64, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-(1,1-difluoroethyl)-3-fluorocyclohepta-1,3,5,6-tetraen-1-yl]methyl]-1-[1-(3-methylidenecyclohexyl)ethyl]pyrrolidin-2-ylidene]phosphane is sourced from PubChem (CID 143132492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).