trans-(2,3,5,6-tetrafluoro-4-pyridinyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C14H11Cl2F4NO2 — CID 88661930

IUPACtrans-(2,3,5,6-tetrafluoro-4-pyridinyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)OCc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C14H11Cl2F4NO2/c1-14(2)6(3-7(15)16)8(14)13(22)23-4-5-9(17)11(19)21-12(20)10(5)18/h3,6,8H,4H2,1-2H3/t6-,8-/m1/s1
InChIKeyAEWMKQAXQGAJGX-HTRCEHHLSA-N
MW372.15 g/mol
LogP4.27
Rot. Bonds4

About trans-(2,3,5,6-tetrafluoro-4-pyridinyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-(2,3,5,6-tetrafluoro-4-pyridinyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 88661930) has the molecular formula C14H11Cl2F4NO2 and a molecular weight of 372.15 g/mol. Its IUPAC name is trans-(2,3,5,6-tetrafluoro-4-pyridinyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(2,3,5,6-tetrafluoro-4-pyridinyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID88661930
Molecular FormulaC14H11Cl2F4NO2
Molecular Weight372.15 g/mol
Exact Mass371.01
IUPAC Nametrans-(2,3,5,6-tetrafluoro-4-pyridinyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)OCc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C14H11Cl2F4NO2/c1-14(2)6(3-7(15)16)8(14)13(22)23-4-5-9(17)11(19)21-12(20)10(5)18/h3,6,8H,4H2,1-2H3/t6-,8-/m1/s1
InChIKeyAEWMKQAXQGAJGX-HTRCEHHLSA-N
XLogP4.27
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.15
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(2,3,5,6-tetrafluoro-4-pyridinyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-(2,3,5,6-tetrafluoro-4-pyridinyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 88661930) is trans-(2,3,5,6-tetrafluoro-4-pyridinyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-(2,3,5,6-tetrafluoro-4-pyridinyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-(2,3,5,6-tetrafluoro-4-pyridinyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)OCc1c(F)c(F)nc(F)c1F.
What is the InChIKey of trans-(2,3,5,6-tetrafluoro-4-pyridinyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is AEWMKQAXQGAJGX-HTRCEHHLSA-N. The full InChI is InChI=1S/C14H11Cl2F4NO2/c1-14(2)6(3-7(15)16)8(14)13(22)23-4-5-9(17)11(19)21-12(20)10(5)18/h3,6,8H,4H2,1-2H3/t6-,8-/m1/s1.
What are the key properties of trans-(2,3,5,6-tetrafluoro-4-pyridinyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-(2,3,5,6-tetrafluoro-4-pyridinyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 372.15 g/mol, XLogP of 4.27, 4 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-pyridinyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 88661930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).