trans-[1-prop-2-ynyl-2-(trifluoromethyl)pyrrol-3-yl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C18H16ClF6NO2 — CID 15165591

About trans-[1-prop-2-ynyl-2-(trifluoromethyl)pyrrol-3-yl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

trans-[1-prop-2-ynyl-2-(trifluoromethyl)pyrrol-3-yl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 15165591) has the molecular formula C18H16ClF6NO2 and a molecular weight of 427.77 g/mol. Its IUPAC name is trans-[1-prop-2-ynyl-2-(trifluoromethyl)pyrrol-3-yl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-[1-prop-2-ynyl-2-(trifluoromethyl)pyrrol-3-yl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
• PubChem CID: 15165591
• Molecular Formula: C18H16ClF6NO2
• Molecular Weight: 427.77 g/mol
• Exact Mass: 427.08
• IUPAC Name: trans-[1-prop-2-ynyl-2-(trifluoromethyl)pyrrol-3-yl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
• SMILES: C#CCn1ccc(COC(=O)[C@@H]2[C@H](/C=C(\Cl)C(F)(F)F)C2(C)C)c1C(F)(F)F
• InChI: InChI=1S/C18H16ClF6NO2/c1-4-6-26-7-5-10(14(26)18(23,24)25)9-28-15(27)13-11(16(13,2)3)8-12(19)17(20,21)22/h1,5,7-8,11,13H,6,9H2,2-3H3/b12-8-/t11-,13-/m0/s1
• InChIKey: QWNMPEPLKZGLMN-LXSPXAAKSA-N
• XLogP: 5.14
• TPSA: 31.23 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.77
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-[1-prop-2-ynyl-2-(trifluoromethyl)pyrrol-3-yl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

The IUPAC name of trans-[1-prop-2-ynyl-2-(trifluoromethyl)pyrrol-3-yl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 15165591) is trans-[1-prop-2-ynyl-2-(trifluoromethyl)pyrrol-3-yl]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-[1-prop-2-ynyl-2-(trifluoromethyl)pyrrol-3-yl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

The canonical SMILES for trans-[1-prop-2-ynyl-2-(trifluoromethyl)pyrrol-3-yl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is C#CCn1ccc(COC(=O)[C@@H]2[C@H](/C=C(\Cl)C(F)(F)F)C2(C)C)c1C(F)(F)F.

What is the InChIKey of trans-[1-prop-2-ynyl-2-(trifluoromethyl)pyrrol-3-yl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

The InChIKey is QWNMPEPLKZGLMN-LXSPXAAKSA-N. The full InChI is InChI=1S/C18H16ClF6NO2/c1-4-6-26-7-5-10(14(26)18(23,24)25)9-28-15(27)13-11(16(13,2)3)8-12(19)17(20,21)22/h1,5,7-8,11,13H,6,9H2,2-3H3/b12-8-/t11-,13-/m0/s1.

What are the key properties of trans-[1-prop-2-ynyl-2-(trifluoromethyl)pyrrol-3-yl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

trans-[1-prop-2-ynyl-2-(trifluoromethyl)pyrrol-3-yl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 427.77 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-[1-prop-2-ynyl-2-(trifluoromethyl)pyrrol-3-yl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 15165591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).