(2,6-difluoro-3-thiophen-2-ylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C20H16ClF5O2S — CID 77146792

IUPAC(2,6-difluoro-3-thiophen-2-ylphenyl)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)OCc1c(F)ccc(-c2cccs2)c1F
InChIInChI=1S/C20H16ClF5O2S/c1-19(2)12(8-15(21)20(24,25)26)16(19)18(27)28-9-11-13(22)6-5-10(17(11)23)14-4-3-7-29-14/h3-8,12,16H,9H2,1-2H3
InChIKeyOMGGIKJITDECOR-UHFFFAOYSA-N
MW450.86 g/mol
LogP6.69
Rot. Bonds5

About (2,6-difluoro-3-thiophen-2-ylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

(2,6-difluoro-3-thiophen-2-ylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 77146792) has the molecular formula C20H16ClF5O2S and a molecular weight of 450.86 g/mol. Its IUPAC name is (2,6-difluoro-3-thiophen-2-ylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2,6-difluoro-3-thiophen-2-ylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID77146792
Molecular FormulaC20H16ClF5O2S
Molecular Weight450.86 g/mol
Exact Mass450.05
IUPAC Name(2,6-difluoro-3-thiophen-2-ylphenyl)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)OCc1c(F)ccc(-c2cccs2)c1F
InChIInChI=1S/C20H16ClF5O2S/c1-19(2)12(8-15(21)20(24,25)26)16(19)18(27)28-9-11-13(22)6-5-10(17(11)23)14-4-3-7-29-14/h3-8,12,16H,9H2,1-2H3
InChIKeyOMGGIKJITDECOR-UHFFFAOYSA-N
XLogP6.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.86
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,6-difluoro-3-thiophen-2-ylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (2,6-difluoro-3-thiophen-2-ylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 77146792) is (2,6-difluoro-3-thiophen-2-ylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (2,6-difluoro-3-thiophen-2-ylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (2,6-difluoro-3-thiophen-2-ylphenyl)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)OCc1c(F)ccc(-c2cccs2)c1F.
What is the InChIKey of (2,6-difluoro-3-thiophen-2-ylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is OMGGIKJITDECOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF5O2S/c1-19(2)12(8-15(21)20(24,25)26)16(19)18(27)28-9-11-13(22)6-5-10(17(11)23)14-4-3-7-29-14/h3-8,12,16H,9H2,1-2H3.
What are the key properties of (2,6-difluoro-3-thiophen-2-ylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
(2,6-difluoro-3-thiophen-2-ylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 450.86 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluoro-3-thiophen-2-ylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 77146792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).