1-chloro-3-[[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]methyl]-2,4,6-trifluoro-5-(trifluoromethoxy)benzene

C16H11Cl2F9O — CID 151779772

About 1-chloro-3-[[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]methyl]-2,4,6-trifluoro-5-(trifluoromethoxy)benzene

1-chloro-3-[[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]methyl]-2,4,6-trifluoro-5-(trifluoromethoxy)benzene (PubChem CID 151779772) has the molecular formula C16H11Cl2F9O and a molecular weight of 461.15 g/mol. Its IUPAC name is 1-chloro-3-[[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]methyl]-2,4,6-trifluoro-5-(trifluoromethoxy)benzene.

Molecular Properties

• Compound Name: 1-chloro-3-[[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]methyl]-2,4,6-trifluoro-5-(trifluoromethoxy)benzene
• PubChem CID: 151779772
• Molecular Formula: C16H11Cl2F9O
• Molecular Weight: 461.15 g/mol
• Exact Mass: 460.00
• IUPAC Name: 1-chloro-3-[[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]methyl]-2,4,6-trifluoro-5-(trifluoromethoxy)benzene
• SMILES: CC1(C)C(C=C(Cl)C(F)(F)F)C1Cc1c(F)c(Cl)c(F)c(OC(F)(F)F)c1F
• InChI: InChI=1S/C16H11Cl2F9O/c1-14(2)6(7(14)4-8(17)15(22,23)24)3-5-10(19)9(18)12(21)13(11(5)20)28-16(25,26)27/h4,6-7H,3H2,1-2H3
• InChIKey: RUIRHPJVJUTMHS-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.15
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]methyl]-2,4,6-trifluoro-5-(trifluoromethoxy)benzene?

The IUPAC name of 1-chloro-3-[[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]methyl]-2,4,6-trifluoro-5-(trifluoromethoxy)benzene (CID 151779772) is 1-chloro-3-[[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]methyl]-2,4,6-trifluoro-5-(trifluoromethoxy)benzene.

What is the SMILES notation for 1-chloro-3-[[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]methyl]-2,4,6-trifluoro-5-(trifluoromethoxy)benzene?

The canonical SMILES for 1-chloro-3-[[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]methyl]-2,4,6-trifluoro-5-(trifluoromethoxy)benzene is CC1(C)C(C=C(Cl)C(F)(F)F)C1Cc1c(F)c(Cl)c(F)c(OC(F)(F)F)c1F.

What is the InChIKey of 1-chloro-3-[[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]methyl]-2,4,6-trifluoro-5-(trifluoromethoxy)benzene?

The InChIKey is RUIRHPJVJUTMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F9O/c1-14(2)6(7(14)4-8(17)15(22,23)24)3-5-10(19)9(18)12(21)13(11(5)20)28-16(25,26)27/h4,6-7H,3H2,1-2H3.

What are the key properties of 1-chloro-3-[[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]methyl]-2,4,6-trifluoro-5-(trifluoromethoxy)benzene?

1-chloro-3-[[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]methyl]-2,4,6-trifluoro-5-(trifluoromethoxy)benzene has a molecular weight of 461.15 g/mol, XLogP of 7.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-3-[[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]methyl]-2,4,6-trifluoro-5-(trifluoromethoxy)benzene is sourced from PubChem (CID 151779772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).