5-(2,6-difluorophenyl)-2-(4-propan-2-ylsulfanylphenyl)-3,4-dihydro-2H-pyrrole

C19H19F2NS — CID 58915342

IUPAC5-(2,6-difluorophenyl)-2-(4-propan-2-ylsulfanylphenyl)-3,4-dihydro-2H-pyrrole
SMILESCC(C)Sc1ccc(C2CCC(c3c(F)cccc3F)=N2)cc1
InChIInChI=1S/C19H19F2NS/c1-12(2)23-14-8-6-13(7-9-14)17-10-11-18(22-17)19-15(20)4-3-5-16(19)21/h3-9,12,17H,10-11H2,1-2H3
InChIKeyHJTUVYHHAGCIOP-UHFFFAOYSA-N
MW331.43 g/mol
LogP5.79
Rot. Bonds4

About 5-(2,6-difluorophenyl)-2-(4-propan-2-ylsulfanylphenyl)-3,4-dihydro-2H-pyrrole

5-(2,6-difluorophenyl)-2-(4-propan-2-ylsulfanylphenyl)-3,4-dihydro-2H-pyrrole (PubChem CID 58915342) has the molecular formula C19H19F2NS and a molecular weight of 331.43 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-2-(4-propan-2-ylsulfanylphenyl)-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-2-(4-propan-2-ylsulfanylphenyl)-3,4-dihydro-2H-pyrrole
PubChem CID58915342
Molecular FormulaC19H19F2NS
Molecular Weight331.43 g/mol
Exact Mass331.12
IUPAC Name5-(2,6-difluorophenyl)-2-(4-propan-2-ylsulfanylphenyl)-3,4-dihydro-2H-pyrrole
SMILESCC(C)Sc1ccc(C2CCC(c3c(F)cccc3F)=N2)cc1
InChIInChI=1S/C19H19F2NS/c1-12(2)23-14-8-6-13(7-9-14)17-10-11-18(22-17)19-15(20)4-3-5-16(19)21/h3-9,12,17H,10-11H2,1-2H3
InChIKeyHJTUVYHHAGCIOP-UHFFFAOYSA-N
XLogP5.79
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.43
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorophenyl)-2-(4-propan-2-ylsulfanylphenyl)-3,4-dihydro-2H-pyrrole?
The IUPAC name of 5-(2,6-difluorophenyl)-2-(4-propan-2-ylsulfanylphenyl)-3,4-dihydro-2H-pyrrole (CID 58915342) is 5-(2,6-difluorophenyl)-2-(4-propan-2-ylsulfanylphenyl)-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 5-(2,6-difluorophenyl)-2-(4-propan-2-ylsulfanylphenyl)-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 5-(2,6-difluorophenyl)-2-(4-propan-2-ylsulfanylphenyl)-3,4-dihydro-2H-pyrrole is CC(C)Sc1ccc(C2CCC(c3c(F)cccc3F)=N2)cc1.
What is the InChIKey of 5-(2,6-difluorophenyl)-2-(4-propan-2-ylsulfanylphenyl)-3,4-dihydro-2H-pyrrole?
The InChIKey is HJTUVYHHAGCIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NS/c1-12(2)23-14-8-6-13(7-9-14)17-10-11-18(22-17)19-15(20)4-3-5-16(19)21/h3-9,12,17H,10-11H2,1-2H3.
What are the key properties of 5-(2,6-difluorophenyl)-2-(4-propan-2-ylsulfanylphenyl)-3,4-dihydro-2H-pyrrole?
5-(2,6-difluorophenyl)-2-(4-propan-2-ylsulfanylphenyl)-3,4-dihydro-2H-pyrrole has a molecular weight of 331.43 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)-2-(4-propan-2-ylsulfanylphenyl)-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 58915342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).