(5-benzylthiophen-2-yl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C21H20ClF3O2S — CID 57045349

IUPAC(5-benzylthiophen-2-yl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OCc1ccc(Cc2ccccc2)s1
InChIInChI=1S/C21H20ClF3O2S/c1-20(2)16(11-17(22)21(23,24)25)18(20)19(26)27-12-15-9-8-14(28-15)10-13-6-4-3-5-7-13/h3-9,11,16,18H,10,12H2,1-2H3
InChIKeyIJDPFWWWFKKWTJ-UHFFFAOYSA-N
MW428.90 g/mol
LogP6.34
Rot. Bonds6

About (5-benzylthiophen-2-yl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

(5-benzylthiophen-2-yl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 57045349) has the molecular formula C21H20ClF3O2S and a molecular weight of 428.90 g/mol. Its IUPAC name is (5-benzylthiophen-2-yl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(5-benzylthiophen-2-yl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID57045349
Molecular FormulaC21H20ClF3O2S
Molecular Weight428.90 g/mol
Exact Mass428.08
IUPAC Name(5-benzylthiophen-2-yl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OCc1ccc(Cc2ccccc2)s1
InChIInChI=1S/C21H20ClF3O2S/c1-20(2)16(11-17(22)21(23,24)25)18(20)19(26)27-12-15-9-8-14(28-15)10-13-6-4-3-5-7-13/h3-9,11,16,18H,10,12H2,1-2H3
InChIKeyIJDPFWWWFKKWTJ-UHFFFAOYSA-N
XLogP6.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.90
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-benzylthiophen-2-yl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (5-benzylthiophen-2-yl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 57045349) is (5-benzylthiophen-2-yl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (5-benzylthiophen-2-yl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (5-benzylthiophen-2-yl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OCc1ccc(Cc2ccccc2)s1.
What is the InChIKey of (5-benzylthiophen-2-yl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is IJDPFWWWFKKWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3O2S/c1-20(2)16(11-17(22)21(23,24)25)18(20)19(26)27-12-15-9-8-14(28-15)10-13-6-4-3-5-7-13/h3-9,11,16,18H,10,12H2,1-2H3.
What are the key properties of (5-benzylthiophen-2-yl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
(5-benzylthiophen-2-yl)methyl 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 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzylthiophen-2-yl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 57045349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).