4,7-bis[4-fluoro-3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazole

C20H8F8N2S — CID 118233363

IUPAC4,7-bis[4-fluoro-3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazole
SMILESFc1ccc(-c2ccc(-c3ccc(F)c(C(F)(F)F)c3)c3nsnc23)cc1C(F)(F)F
InChIInChI=1S/C20H8F8N2S/c21-15-5-1-9(7-13(15)19(23,24)25)11-3-4-12(18-17(11)29-31-30-18)10-2-6-16(22)14(8-10)20(26,27)28/h1-8H
InChIKeyDLBFJWRTBALWAP-UHFFFAOYSA-N
MW460.35 g/mol
LogP7.34
Rot. Bonds2

About 4,7-bis[4-fluoro-3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazole

4,7-bis[4-fluoro-3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazole (PubChem CID 118233363) has the molecular formula C20H8F8N2S and a molecular weight of 460.35 g/mol. Its IUPAC name is 4,7-bis[4-fluoro-3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[4-fluoro-3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazole
PubChem CID118233363
Molecular FormulaC20H8F8N2S
Molecular Weight460.35 g/mol
Exact Mass460.03
IUPAC Name4,7-bis[4-fluoro-3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazole
SMILESFc1ccc(-c2ccc(-c3ccc(F)c(C(F)(F)F)c3)c3nsnc23)cc1C(F)(F)F
InChIInChI=1S/C20H8F8N2S/c21-15-5-1-9(7-13(15)19(23,24)25)11-3-4-12(18-17(11)29-31-30-18)10-2-6-16(22)14(8-10)20(26,27)28/h1-8H
InChIKeyDLBFJWRTBALWAP-UHFFFAOYSA-N
XLogP7.34
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.35
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis[4-fluoro-3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[4-fluoro-3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazole (CID 118233363) is 4,7-bis[4-fluoro-3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[4-fluoro-3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[4-fluoro-3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazole is Fc1ccc(-c2ccc(-c3ccc(F)c(C(F)(F)F)c3)c3nsnc23)cc1C(F)(F)F.
What is the InChIKey of 4,7-bis[4-fluoro-3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazole?
The InChIKey is DLBFJWRTBALWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8F8N2S/c21-15-5-1-9(7-13(15)19(23,24)25)11-3-4-12(18-17(11)29-31-30-18)10-2-6-16(22)14(8-10)20(26,27)28/h1-8H.
What are the key properties of 4,7-bis[4-fluoro-3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazole?
4,7-bis[4-fluoro-3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazole has a molecular weight of 460.35 g/mol, XLogP of 7.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[4-fluoro-3-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 118233363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).