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

C21H18Cl2F3NO3 — CID 54201448

IUPACtrans-[2,2,2-trifluoro-1-(4-phenoxy-2-pyridinyl)ethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)OC(c2cc(Oc3ccccc3)ccn2)C(F)(F)F)[C@@H]1C=C(Cl)Cl
InChIInChI=1S/C21H18Cl2F3NO3/c1-20(2)14(11-16(22)23)17(20)19(28)30-18(21(24,25)26)15-10-13(8-9-27-15)29-12-6-4-3-5-7-12/h3-11,14,17-18H,1-2H3/t14-,17-,18?/m0/s1
InChIKeyPPNORSDGADVXQR-LNJPMGEZSA-N
MW460.28 g/mol
LogP6.61
Rot. Bonds6

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

trans-[2,2,2-trifluoro-1-(4-phenoxy-2-pyridinyl)ethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 54201448) has the molecular formula C21H18Cl2F3NO3 and a molecular weight of 460.28 g/mol. Its IUPAC name is trans-[2,2,2-trifluoro-1-(4-phenoxy-2-pyridinyl)ethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[2,2,2-trifluoro-1-(4-phenoxy-2-pyridinyl)ethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID54201448
Molecular FormulaC21H18Cl2F3NO3
Molecular Weight460.28 g/mol
Exact Mass459.06
IUPAC Nametrans-[2,2,2-trifluoro-1-(4-phenoxy-2-pyridinyl)ethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)OC(c2cc(Oc3ccccc3)ccn2)C(F)(F)F)[C@@H]1C=C(Cl)Cl
InChIInChI=1S/C21H18Cl2F3NO3/c1-20(2)14(11-16(22)23)17(20)19(28)30-18(21(24,25)26)15-10-13(8-9-27-15)29-12-6-4-3-5-7-12/h3-11,14,17-18H,1-2H3/t14-,17-,18?/m0/s1
InChIKeyPPNORSDGADVXQR-LNJPMGEZSA-N
XLogP6.61
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.28
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze trans-[2,2,2-trifluoro-1-(4-phenoxy-2-pyridinyl)ethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate with MolForge

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Related Compounds

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
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
[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 87193255
trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 121362511
trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 3086172
trans-[amino-(3-phenoxyphenyl)methyl] (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88924621
trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 6440557
[(R)-cyano-(3-phenoxyphenyl)methyl] (1S)-3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 87558401
cis-[(1R)-2-oxo-1,2-bis(3-phenoxyphenyl)ethyl] (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;cis-[(1S)-2-oxo-1,2-bis(3-phenoxyphenyl)ethyl] (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 169435500
trans-[2-oxo-1,2-bis(3-phenoxyphenyl)ethyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 169436797
cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2-chloro-3,3,4,4,4-pentafluorobut-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54259915
[cyano-(3-phenoxyphenyl)methyl] 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate;[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 87864896

Frequently Asked Questions

What is the IUPAC name of trans-[2,2,2-trifluoro-1-(4-phenoxy-2-pyridinyl)ethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-[2,2,2-trifluoro-1-(4-phenoxy-2-pyridinyl)ethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 54201448) is trans-[2,2,2-trifluoro-1-(4-phenoxy-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-(4-phenoxy-2-pyridinyl)ethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[2,2,2-trifluoro-1-(4-phenoxy-2-pyridinyl)ethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@H](C(=O)OC(c2cc(Oc3ccccc3)ccn2)C(F)(F)F)[C@@H]1C=C(Cl)Cl.
What is the InChIKey of trans-[2,2,2-trifluoro-1-(4-phenoxy-2-pyridinyl)ethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is PPNORSDGADVXQR-LNJPMGEZSA-N. The full InChI is InChI=1S/C21H18Cl2F3NO3/c1-20(2)14(11-16(22)23)17(20)19(28)30-18(21(24,25)26)15-10-13(8-9-27-15)29-12-6-4-3-5-7-12/h3-11,14,17-18H,1-2H3/t14-,17-,18?/m0/s1.
What are the key properties of trans-[2,2,2-trifluoro-1-(4-phenoxy-2-pyridinyl)ethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-[2,2,2-trifluoro-1-(4-phenoxy-2-pyridinyl)ethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 460.28 g/mol, XLogP of 6.61, 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-(4-phenoxy-2-pyridinyl)ethyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 54201448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).