trans-[2,3,5,6-tetrafluoro-4-(propoxymethyl)phenyl]methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C20H20ClF7O3 — CID 154478380

About trans-[2,3,5,6-tetrafluoro-4-(propoxymethyl)phenyl]methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

trans-[2,3,5,6-tetrafluoro-4-(propoxymethyl)phenyl]methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 154478380) has the molecular formula C20H20ClF7O3 and a molecular weight of 476.82 g/mol. Its IUPAC name is trans-[2,3,5,6-tetrafluoro-4-(propoxymethyl)phenyl]methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-[2,3,5,6-tetrafluoro-4-(propoxymethyl)phenyl]methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
• PubChem CID: 154478380
• Molecular Formula: C20H20ClF7O3
• Molecular Weight: 476.82 g/mol
• Exact Mass: 476.10
• IUPAC Name: trans-[2,3,5,6-tetrafluoro-4-(propoxymethyl)phenyl]methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
• SMILES: CCCOCc1c(F)c(F)c(COC(=O)[C@H]2[C@@H](/C=C(\Cl)C(F)(F)F)C2(C)C)c(F)c1F
• InChI: InChI=1S/C20H20ClF7O3/c1-4-5-30-7-9-14(22)16(24)10(17(25)15(9)23)8-31-18(29)13-11(19(13,2)3)6-12(21)20(26,27)28/h6,11,13H,4-5,7-8H2,1-3H3/b12-6-/t11-,13-/m1/s1
• InChIKey: HLXLQIGMTBSNID-VWVDBLKVSA-N
• XLogP: 6.17
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.82
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-[2,3,5,6-tetrafluoro-4-(propoxymethyl)phenyl]methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

The IUPAC name of trans-[2,3,5,6-tetrafluoro-4-(propoxymethyl)phenyl]methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 154478380) is trans-[2,3,5,6-tetrafluoro-4-(propoxymethyl)phenyl]methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

What is the SMILES notation for trans-[2,3,5,6-tetrafluoro-4-(propoxymethyl)phenyl]methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

The canonical SMILES for trans-[2,3,5,6-tetrafluoro-4-(propoxymethyl)phenyl]methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is CCCOCc1c(F)c(F)c(COC(=O)[C@H]2[C@@H](/C=C(\Cl)C(F)(F)F)C2(C)C)c(F)c1F.

What is the InChIKey of trans-[2,3,5,6-tetrafluoro-4-(propoxymethyl)phenyl]methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

The InChIKey is HLXLQIGMTBSNID-VWVDBLKVSA-N. The full InChI is InChI=1S/C20H20ClF7O3/c1-4-5-30-7-9-14(22)16(24)10(17(25)15(9)23)8-31-18(29)13-11(19(13,2)3)6-12(21)20(26,27)28/h6,11,13H,4-5,7-8H2,1-3H3/b12-6-/t11-,13-/m1/s1.

What are the key properties of trans-[2,3,5,6-tetrafluoro-4-(propoxymethyl)phenyl]methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

trans-[2,3,5,6-tetrafluoro-4-(propoxymethyl)phenyl]methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 476.82 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-[2,3,5,6-tetrafluoro-4-(propoxymethyl)phenyl]methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 154478380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).