6-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2,5]thiadiazole

C19H14ClF7N2S — CID 123805487

IUPAC6-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2,5]thiadiazole
SMILESFc1cc(C2NSN3C(c4cc(C(F)(F)F)ccc4Cl)CCC23)cc(C(F)(F)F)c1
InChIInChI=1S/C19H14ClF7N2S/c20-14-2-1-10(18(22,23)24)8-13(14)15-3-4-16-17(28-30-29(15)16)9-5-11(19(25,26)27)7-12(21)6-9/h1-2,5-8,15-17,28H,3-4H2
InChIKeyPNTKDRVHJWMTDS-UHFFFAOYSA-N
MW470.84 g/mol
LogP6.93
Rot. Bonds2

About 6-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2,5]thiadiazole

6-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2,5]thiadiazole (PubChem CID 123805487) has the molecular formula C19H14ClF7N2S and a molecular weight of 470.84 g/mol. Its IUPAC name is 6-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2,5]thiadiazole.

Molecular Properties

Compound Name6-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2,5]thiadiazole
PubChem CID123805487
Molecular FormulaC19H14ClF7N2S
Molecular Weight470.84 g/mol
Exact Mass470.05
IUPAC Name6-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2,5]thiadiazole
SMILESFc1cc(C2NSN3C(c4cc(C(F)(F)F)ccc4Cl)CCC23)cc(C(F)(F)F)c1
InChIInChI=1S/C19H14ClF7N2S/c20-14-2-1-10(18(22,23)24)8-13(14)15-3-4-16-17(28-30-29(15)16)9-5-11(19(25,26)27)7-12(21)6-9/h1-2,5-8,15-17,28H,3-4H2
InChIKeyPNTKDRVHJWMTDS-UHFFFAOYSA-N
XLogP6.93
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.84
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2,5]thiadiazole?
The IUPAC name of 6-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2,5]thiadiazole (CID 123805487) is 6-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2,5]thiadiazole.
What is the SMILES notation for 6-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2,5]thiadiazole?
The canonical SMILES for 6-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2,5]thiadiazole is Fc1cc(C2NSN3C(c4cc(C(F)(F)F)ccc4Cl)CCC23)cc(C(F)(F)F)c1.
What is the InChIKey of 6-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2,5]thiadiazole?
The InChIKey is PNTKDRVHJWMTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF7N2S/c20-14-2-1-10(18(22,23)24)8-13(14)15-3-4-16-17(28-30-29(15)16)9-5-11(19(25,26)27)7-12(21)6-9/h1-2,5-8,15-17,28H,3-4H2.
What are the key properties of 6-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2,5]thiadiazole?
6-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2,5]thiadiazole has a molecular weight of 470.84 g/mol, XLogP of 6.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2,5]thiadiazole is sourced from PubChem (CID 123805487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).