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

C18H18ClF5O2 — CID 151885557

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

trans-(3,5-difluoro-2,6-dimethylphenyl)methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 151885557) has the molecular formula C18H18ClF5O2 and a molecular weight of 396.78 g/mol. Its IUPAC name is trans-(3,5-difluoro-2,6-dimethylphenyl)methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-(3,5-difluoro-2,6-dimethylphenyl)methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
• PubChem CID: 151885557
• Molecular Formula: C18H18ClF5O2
• Molecular Weight: 396.78 g/mol
• Exact Mass: 396.09
• IUPAC Name: trans-(3,5-difluoro-2,6-dimethylphenyl)methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
• SMILES: Cc1c(F)cc(F)c(C)c1COC(=O)[C@@H]1[C@H](/C=C(\Cl)C(F)(F)F)C1(C)C
• InChI: InChI=1S/C18H18ClF5O2/c1-8-10(9(2)13(21)6-12(8)20)7-26-16(25)15-11(17(15,3)4)5-14(19)18(22,23)24/h5-6,11,15H,7H2,1-4H3/b14-5-/t11-,15-/m0/s1
• InChIKey: SPQABIFDWIXSCK-ARFUEELQSA-N
• XLogP: 5.58
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.78
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of trans-(3,5-difluoro-2,6-dimethylphenyl)methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 151885557) is trans-(3,5-difluoro-2,6-dimethylphenyl)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-(3,5-difluoro-2,6-dimethylphenyl)methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

The canonical SMILES for trans-(3,5-difluoro-2,6-dimethylphenyl)methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is Cc1c(F)cc(F)c(C)c1COC(=O)[C@@H]1[C@H](/C=C(\Cl)C(F)(F)F)C1(C)C.

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

The InChIKey is SPQABIFDWIXSCK-ARFUEELQSA-N. The full InChI is InChI=1S/C18H18ClF5O2/c1-8-10(9(2)13(21)6-12(8)20)7-26-16(25)15-11(17(15,3)4)5-14(19)18(22,23)24/h5-6,11,15H,7H2,1-4H3/b14-5-/t11-,15-/m0/s1.

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

trans-(3,5-difluoro-2,6-dimethylphenyl)methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 396.78 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(3,5-difluoro-2,6-dimethylphenyl)methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 151885557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).