trans-(2,4,6-trifluoro-3-phenylphenyl)methyl (1R,3R)-3-(3-chloro-2,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C22H17ClF6O2 — CID 54237158

About trans-(2,4,6-trifluoro-3-phenylphenyl)methyl (1R,3R)-3-(3-chloro-2,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-(2,4,6-trifluoro-3-phenylphenyl)methyl (1R,3R)-3-(3-chloro-2,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 54237158) has the molecular formula C22H17ClF6O2 and a molecular weight of 462.82 g/mol. Its IUPAC name is trans-(2,4,6-trifluoro-3-phenylphenyl)methyl (1R,3R)-3-(3-chloro-2,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-(2,4,6-trifluoro-3-phenylphenyl)methyl (1R,3R)-3-(3-chloro-2,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
• PubChem CID: 54237158
• Molecular Formula: C22H17ClF6O2
• Molecular Weight: 462.82 g/mol
• Exact Mass: 462.08
• IUPAC Name: trans-(2,4,6-trifluoro-3-phenylphenyl)methyl (1R,3R)-3-(3-chloro-2,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
• SMILES: CC1(C)[C@H](C(=O)OCc2c(F)cc(F)c(-c3ccccc3)c2F)[C@@H]1C=C(F)C(F)(F)Cl
• InChI: InChI=1S/C22H17ClF6O2/c1-21(2)13(8-16(26)22(23,28)29)18(21)20(30)31-10-12-14(24)9-15(25)17(19(12)27)11-6-4-3-5-7-11/h3-9,13,18H,10H2,1-2H3/t13-,18-/m0/s1
• InChIKey: QNJKAMWUSXMNCX-UGSOOPFHSA-N
• XLogP: 6.77
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.82
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(2,4,6-trifluoro-3-phenylphenyl)methyl (1R,3R)-3-(3-chloro-2,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?

The IUPAC name of trans-(2,4,6-trifluoro-3-phenylphenyl)methyl (1R,3R)-3-(3-chloro-2,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 54237158) is trans-(2,4,6-trifluoro-3-phenylphenyl)methyl (1R,3R)-3-(3-chloro-2,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

What is the SMILES notation for trans-(2,4,6-trifluoro-3-phenylphenyl)methyl (1R,3R)-3-(3-chloro-2,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?

The canonical SMILES for trans-(2,4,6-trifluoro-3-phenylphenyl)methyl (1R,3R)-3-(3-chloro-2,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@H](C(=O)OCc2c(F)cc(F)c(-c3ccccc3)c2F)[C@@H]1C=C(F)C(F)(F)Cl.

What is the InChIKey of trans-(2,4,6-trifluoro-3-phenylphenyl)methyl (1R,3R)-3-(3-chloro-2,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?

The InChIKey is QNJKAMWUSXMNCX-UGSOOPFHSA-N. The full InChI is InChI=1S/C22H17ClF6O2/c1-21(2)13(8-16(26)22(23,28)29)18(21)20(30)31-10-12-14(24)9-15(25)17(19(12)27)11-6-4-3-5-7-11/h3-9,13,18H,10H2,1-2H3/t13-,18-/m0/s1.

What are the key properties of trans-(2,4,6-trifluoro-3-phenylphenyl)methyl (1R,3R)-3-(3-chloro-2,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?

trans-(2,4,6-trifluoro-3-phenylphenyl)methyl (1R,3R)-3-(3-chloro-2,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 462.82 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(2,4,6-trifluoro-3-phenylphenyl)methyl (1R,3R)-3-(3-chloro-2,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 54237158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).