trans-[2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C22H18ClF6NO3 — CID 54540693

IUPACtrans-[2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)OC(c2cccc(Oc3ccccc3)n2)C(F)(F)F)[C@@H]1C=C(Cl)C(F)(F)F
InChIInChI=1S/C22H18ClF6NO3/c1-20(2)13(11-15(23)21(24,25)26)17(20)19(31)33-18(22(27,28)29)14-9-6-10-16(30-14)32-12-7-4-3-5-8-12/h3-11,13,17-18H,1-2H3/t13-,17-,18?/m0/s1
InChIKeyZCZDZBGYHBHWHW-VELWFJCASA-N
MW493.83 g/mol
LogP6.98
Rot. Bonds6

About trans-[2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-[2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 54540693) has the molecular formula C22H18ClF6NO3 and a molecular weight of 493.83 g/mol. Its IUPAC name is trans-[2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID54540693
Molecular FormulaC22H18ClF6NO3
Molecular Weight493.83 g/mol
Exact Mass493.09
IUPAC Nametrans-[2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)OC(c2cccc(Oc3ccccc3)n2)C(F)(F)F)[C@@H]1C=C(Cl)C(F)(F)F
InChIInChI=1S/C22H18ClF6NO3/c1-20(2)13(11-15(23)21(24,25)26)17(20)19(31)33-18(22(27,28)29)14-9-6-10-16(30-14)32-12-7-4-3-5-8-12/h3-11,13,17-18H,1-2H3/t13-,17-,18?/m0/s1
InChIKeyZCZDZBGYHBHWHW-VELWFJCASA-N
XLogP6.98
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.83
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze trans-[2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-[2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-[2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 54540693) is trans-[2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@H](C(=O)OC(c2cccc(Oc3ccccc3)n2)C(F)(F)F)[C@@H]1C=C(Cl)C(F)(F)F.
What is the InChIKey of trans-[2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is ZCZDZBGYHBHWHW-VELWFJCASA-N. The full InChI is InChI=1S/C22H18ClF6NO3/c1-20(2)13(11-15(23)21(24,25)26)17(20)19(31)33-18(22(27,28)29)14-9-6-10-16(30-14)32-12-7-4-3-5-8-12/h3-11,13,17-18H,1-2H3/t13-,17-,18?/m0/s1.
What are the key properties of trans-[2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-[2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl] (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 493.83 g/mol, XLogP of 6.98, 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-phenoxy-2-pyridinyl)ethyl] (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 54540693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).