trans-(2-ethyl-3,5,6-trifluorophenyl)methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C18H17ClF6O2 — CID 150576283

About trans-(2-ethyl-3,5,6-trifluorophenyl)methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

trans-(2-ethyl-3,5,6-trifluorophenyl)methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 150576283) has the molecular formula C18H17ClF6O2 and a molecular weight of 414.77 g/mol. Its IUPAC name is trans-(2-ethyl-3,5,6-trifluorophenyl)methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-(2-ethyl-3,5,6-trifluorophenyl)methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
• PubChem CID: 150576283
• Molecular Formula: C18H17ClF6O2
• Molecular Weight: 414.77 g/mol
• Exact Mass: 414.08
• IUPAC Name: trans-(2-ethyl-3,5,6-trifluorophenyl)methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
• SMILES: CCc1c(F)cc(F)c(F)c1COC(=O)[C@@H]1[C@H](/C=C(\Cl)C(F)(F)F)C1(C)C
• InChI: InChI=1S/C18H17ClF6O2/c1-4-8-9(15(22)12(21)6-11(8)20)7-27-16(26)14-10(17(14,2)3)5-13(19)18(23,24)25/h5-6,10,14H,4,7H2,1-3H3/b13-5-/t10-,14-/m0/s1
• InChIKey: IMWQCAXZNIXMPN-FWBGNYOCSA-N
• XLogP: 5.67
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.77
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(2-ethyl-3,5,6-trifluorophenyl)methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

The IUPAC name of trans-(2-ethyl-3,5,6-trifluorophenyl)methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 150576283) is trans-(2-ethyl-3,5,6-trifluorophenyl)methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

What is the SMILES notation for trans-(2-ethyl-3,5,6-trifluorophenyl)methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

The canonical SMILES for trans-(2-ethyl-3,5,6-trifluorophenyl)methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is CCc1c(F)cc(F)c(F)c1COC(=O)[C@@H]1[C@H](/C=C(\Cl)C(F)(F)F)C1(C)C.

What is the InChIKey of trans-(2-ethyl-3,5,6-trifluorophenyl)methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

The InChIKey is IMWQCAXZNIXMPN-FWBGNYOCSA-N. The full InChI is InChI=1S/C18H17ClF6O2/c1-4-8-9(15(22)12(21)6-11(8)20)7-27-16(26)14-10(17(14,2)3)5-13(19)18(23,24)25/h5-6,10,14H,4,7H2,1-3H3/b13-5-/t10-,14-/m0/s1.

What are the key properties of trans-(2-ethyl-3,5,6-trifluorophenyl)methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

trans-(2-ethyl-3,5,6-trifluorophenyl)methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 414.77 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(2-ethyl-3,5,6-trifluorophenyl)methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 150576283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).