trans-[2,2,2-trifluoro-1-[6-(4-fluorophenoxy)-2-pyridinyl]ethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C21H17Cl2F4NO3 — CID 18609794

IUPACtrans-[2,2,2-trifluoro-1-[6-(4-fluorophenoxy)-2-pyridinyl]ethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)OC(c2cccc(Oc3ccc(F)cc3)n2)C(F)(F)F)[C@@H]1C=C(Cl)Cl
InChIInChI=1S/C21H17Cl2F4NO3/c1-20(2)13(10-15(22)23)17(20)19(29)31-18(21(25,26)27)14-4-3-5-16(28-14)30-12-8-6-11(24)7-9-12/h3-10,13,17-18H,1-2H3/t13-,17-,18?/m0/s1
InChIKeySLLORBVSJYHWAL-VELWFJCASA-N
MW478.27 g/mol
LogP6.75
Rot. Bonds6

About trans-[2,2,2-trifluoro-1-[6-(4-fluorophenoxy)-2-pyridinyl]ethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-[2,2,2-trifluoro-1-[6-(4-fluorophenoxy)-2-pyridinyl]ethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 18609794) has the molecular formula C21H17Cl2F4NO3 and a molecular weight of 478.27 g/mol. Its IUPAC name is trans-[2,2,2-trifluoro-1-[6-(4-fluorophenoxy)-2-pyridinyl]ethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[2,2,2-trifluoro-1-[6-(4-fluorophenoxy)-2-pyridinyl]ethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID18609794
Molecular FormulaC21H17Cl2F4NO3
Molecular Weight478.27 g/mol
Exact Mass477.05
IUPAC Nametrans-[2,2,2-trifluoro-1-[6-(4-fluorophenoxy)-2-pyridinyl]ethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)OC(c2cccc(Oc3ccc(F)cc3)n2)C(F)(F)F)[C@@H]1C=C(Cl)Cl
InChIInChI=1S/C21H17Cl2F4NO3/c1-20(2)13(10-15(22)23)17(20)19(29)31-18(21(25,26)27)14-4-3-5-16(28-14)30-12-8-6-11(24)7-9-12/h3-10,13,17-18H,1-2H3/t13-,17-,18?/m0/s1
InChIKeySLLORBVSJYHWAL-VELWFJCASA-N
XLogP6.75
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.27
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-[2,2,2-trifluoro-1-[6-(4-fluorophenoxy)-2-pyridinyl]ethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-[2,2,2-trifluoro-1-[6-(4-fluorophenoxy)-2-pyridinyl]ethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 18609794) is trans-[2,2,2-trifluoro-1-[6-(4-fluorophenoxy)-2-pyridinyl]ethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[2,2,2-trifluoro-1-[6-(4-fluorophenoxy)-2-pyridinyl]ethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[2,2,2-trifluoro-1-[6-(4-fluorophenoxy)-2-pyridinyl]ethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@H](C(=O)OC(c2cccc(Oc3ccc(F)cc3)n2)C(F)(F)F)[C@@H]1C=C(Cl)Cl.
What is the InChIKey of trans-[2,2,2-trifluoro-1-[6-(4-fluorophenoxy)-2-pyridinyl]ethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is SLLORBVSJYHWAL-VELWFJCASA-N. The full InChI is InChI=1S/C21H17Cl2F4NO3/c1-20(2)13(10-15(22)23)17(20)19(29)31-18(21(25,26)27)14-4-3-5-16(28-14)30-12-8-6-11(24)7-9-12/h3-10,13,17-18H,1-2H3/t13-,17-,18?/m0/s1.
What are the key properties of trans-[2,2,2-trifluoro-1-[6-(4-fluorophenoxy)-2-pyridinyl]ethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-[2,2,2-trifluoro-1-[6-(4-fluorophenoxy)-2-pyridinyl]ethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 478.27 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[2,2,2-trifluoro-1-[6-(4-fluorophenoxy)-2-pyridinyl]ethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 18609794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).