trans-(2-methyl-3-thiophen-2-ylphenyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C21H20ClF3O2S — CID 54272885

IUPACtrans-(2-methyl-3-thiophen-2-ylphenyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCc1c(COC(=O)[C@@H]2[C@H](C=C(Cl)C(F)(F)F)C2(C)C)cccc1-c1cccs1
InChIInChI=1S/C21H20ClF3O2S/c1-12-13(6-4-7-14(12)16-8-5-9-28-16)11-27-19(26)18-15(20(18,2)3)10-17(22)21(23,24)25/h4-10,15,18H,11H2,1-3H3/t15-,18-/m0/s1
InChIKeyRLJRPEGKAMGEIU-YJBOKZPZSA-N
MW428.90 g/mol
LogP6.72
Rot. Bonds5

About trans-(2-methyl-3-thiophen-2-ylphenyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-(2-methyl-3-thiophen-2-ylphenyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 54272885) has the molecular formula C21H20ClF3O2S and a molecular weight of 428.90 g/mol. Its IUPAC name is trans-(2-methyl-3-thiophen-2-ylphenyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(2-methyl-3-thiophen-2-ylphenyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID54272885
Molecular FormulaC21H20ClF3O2S
Molecular Weight428.90 g/mol
Exact Mass428.08
IUPAC Nametrans-(2-methyl-3-thiophen-2-ylphenyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCc1c(COC(=O)[C@@H]2[C@H](C=C(Cl)C(F)(F)F)C2(C)C)cccc1-c1cccs1
InChIInChI=1S/C21H20ClF3O2S/c1-12-13(6-4-7-14(12)16-8-5-9-28-16)11-27-19(26)18-15(20(18,2)3)10-17(22)21(23,24)25/h4-10,15,18H,11H2,1-3H3/t15-,18-/m0/s1
InChIKeyRLJRPEGKAMGEIU-YJBOKZPZSA-N
XLogP6.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.90
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(2-methyl-3-thiophen-2-ylphenyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-(2-methyl-3-thiophen-2-ylphenyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 54272885) is trans-(2-methyl-3-thiophen-2-ylphenyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-(2-methyl-3-thiophen-2-ylphenyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-(2-methyl-3-thiophen-2-ylphenyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is Cc1c(COC(=O)[C@@H]2[C@H](C=C(Cl)C(F)(F)F)C2(C)C)cccc1-c1cccs1.
What is the InChIKey of trans-(2-methyl-3-thiophen-2-ylphenyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is RLJRPEGKAMGEIU-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H20ClF3O2S/c1-12-13(6-4-7-14(12)16-8-5-9-28-16)11-27-19(26)18-15(20(18,2)3)10-17(22)21(23,24)25/h4-10,15,18H,11H2,1-3H3/t15-,18-/m0/s1.
What are the key properties of trans-(2-methyl-3-thiophen-2-ylphenyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-(2-methyl-3-thiophen-2-ylphenyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 428.90 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2-methyl-3-thiophen-2-ylphenyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 54272885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).