trans-[3-(4-chlorophenyl)-2-fluorophenyl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C22H18Cl2F4O2 — CID 66575671

About trans-[3-(4-chlorophenyl)-2-fluorophenyl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

trans-[3-(4-chlorophenyl)-2-fluorophenyl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 66575671) has the molecular formula C22H18Cl2F4O2 and a molecular weight of 461.28 g/mol. Its IUPAC name is trans-[3-(4-chlorophenyl)-2-fluorophenyl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-[3-(4-chlorophenyl)-2-fluorophenyl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
• PubChem CID: 66575671
• Molecular Formula: C22H18Cl2F4O2
• Molecular Weight: 461.28 g/mol
• Exact Mass: 460.06
• IUPAC Name: trans-[3-(4-chlorophenyl)-2-fluorophenyl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
• SMILES: CC1(C)[C@H](C(=O)OCc2cccc(-c3ccc(Cl)cc3)c2F)[C@@H]1/C=C(\Cl)C(F)(F)F
• InChI: InChI=1S/C22H18Cl2F4O2/c1-21(2)16(10-17(24)22(26,27)28)18(21)20(29)30-11-13-4-3-5-15(19(13)25)12-6-8-14(23)9-7-12/h3-10,16,18H,11H2,1-2H3/b17-10-/t16-,18-/m0/s1
• InChIKey: LWEXYUFRZLBZOA-ZTTDCBHNSA-N
• XLogP: 7.15
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.28
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of trans-[3-(4-chlorophenyl)-2-fluorophenyl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

The IUPAC name of trans-[3-(4-chlorophenyl)-2-fluorophenyl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 66575671) is trans-[3-(4-chlorophenyl)-2-fluorophenyl]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-[3-(4-chlorophenyl)-2-fluorophenyl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

The canonical SMILES for trans-[3-(4-chlorophenyl)-2-fluorophenyl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@H](C(=O)OCc2cccc(-c3ccc(Cl)cc3)c2F)[C@@H]1/C=C(\Cl)C(F)(F)F.

What is the InChIKey of trans-[3-(4-chlorophenyl)-2-fluorophenyl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

The InChIKey is LWEXYUFRZLBZOA-ZTTDCBHNSA-N. The full InChI is InChI=1S/C22H18Cl2F4O2/c1-21(2)16(10-17(24)22(26,27)28)18(21)20(29)30-11-13-4-3-5-15(19(13)25)12-6-8-14(23)9-7-12/h3-10,16,18H,11H2,1-2H3/b17-10-/t16-,18-/m0/s1.

What are the key properties of trans-[3-(4-chlorophenyl)-2-fluorophenyl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

trans-[3-(4-chlorophenyl)-2-fluorophenyl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 461.28 g/mol, XLogP of 7.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for trans-[3-(4-chlorophenyl)-2-fluorophenyl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 66575671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).