trans-[cyano-[3-(thiophen-3-ylmethyl)phenyl]methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C22H19ClF3NO2S — CID 89179526

IUPACtrans-[cyano-[3-(thiophen-3-ylmethyl)phenyl]methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)OC(C#N)c2cccc(Cc3ccsc3)c2)[C@@H]1/C=C(\Cl)C(F)(F)F
InChIInChI=1S/C22H19ClF3NO2S/c1-21(2)16(10-18(23)22(24,25)26)19(21)20(28)29-17(11-27)15-5-3-4-13(9-15)8-14-6-7-30-12-14/h3-7,9-10,12,16-17,19H,8H2,1-2H3/b18-10-/t16-,17?,19-/m0/s1
InChIKeyAJLLJBJYOXRQQF-BHTBQDTDSA-N
MW453.91 g/mol
LogP6.40
Rot. Bonds6

About trans-[cyano-[3-(thiophen-3-ylmethyl)phenyl]methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

trans-[cyano-[3-(thiophen-3-ylmethyl)phenyl]methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 89179526) has the molecular formula C22H19ClF3NO2S and a molecular weight of 453.91 g/mol. Its IUPAC name is trans-[cyano-[3-(thiophen-3-ylmethyl)phenyl]methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[cyano-[3-(thiophen-3-ylmethyl)phenyl]methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID89179526
Molecular FormulaC22H19ClF3NO2S
Molecular Weight453.91 g/mol
Exact Mass453.08
IUPAC Nametrans-[cyano-[3-(thiophen-3-ylmethyl)phenyl]methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)OC(C#N)c2cccc(Cc3ccsc3)c2)[C@@H]1/C=C(\Cl)C(F)(F)F
InChIInChI=1S/C22H19ClF3NO2S/c1-21(2)16(10-18(23)22(24,25)26)19(21)20(28)29-17(11-27)15-5-3-4-13(9-15)8-14-6-7-30-12-14/h3-7,9-10,12,16-17,19H,8H2,1-2H3/b18-10-/t16-,17?,19-/m0/s1
InChIKeyAJLLJBJYOXRQQF-BHTBQDTDSA-N
XLogP6.40
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.91
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze trans-[cyano-[3-(thiophen-3-ylmethyl)phenyl]methyl] (1R,3R)-3-[(Z)-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-[cyano-[3-(thiophen-3-ylmethyl)phenyl]methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-[cyano-[3-(thiophen-3-ylmethyl)phenyl]methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 89179526) is trans-[cyano-[3-(thiophen-3-ylmethyl)phenyl]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-[cyano-[3-(thiophen-3-ylmethyl)phenyl]methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[cyano-[3-(thiophen-3-ylmethyl)phenyl]methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@H](C(=O)OC(C#N)c2cccc(Cc3ccsc3)c2)[C@@H]1/C=C(\Cl)C(F)(F)F.
What is the InChIKey of trans-[cyano-[3-(thiophen-3-ylmethyl)phenyl]methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is AJLLJBJYOXRQQF-BHTBQDTDSA-N. The full InChI is InChI=1S/C22H19ClF3NO2S/c1-21(2)16(10-18(23)22(24,25)26)19(21)20(28)29-17(11-27)15-5-3-4-13(9-15)8-14-6-7-30-12-14/h3-7,9-10,12,16-17,19H,8H2,1-2H3/b18-10-/t16-,17?,19-/m0/s1.
What are the key properties of trans-[cyano-[3-(thiophen-3-ylmethyl)phenyl]methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
trans-[cyano-[3-(thiophen-3-ylmethyl)phenyl]methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 453.91 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[cyano-[3-(thiophen-3-ylmethyl)phenyl]methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 89179526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).