3-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2-(4-methylsulfanylphenyl)pyrrole

C20H12F7NS — CID 12831597

IUPAC3-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2-(4-methylsulfanylphenyl)pyrrole
SMILESCSc1ccc(C2=NC(=C(C(F)(F)F)C(F)(F)F)C=C2c2ccc(F)cc2)cc1
InChIInChI=1S/C20H12F7NS/c1-29-14-8-4-12(5-9-14)17-15(11-2-6-13(21)7-3-11)10-16(28-17)18(19(22,23)24)20(25,26)27/h2-10H,1H3
InChIKeyLOGMXXNWOLWSAC-UHFFFAOYSA-N
MW431.38 g/mol
LogP6.81
Rot. Bonds3

About 3-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2-(4-methylsulfanylphenyl)pyrrole

3-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2-(4-methylsulfanylphenyl)pyrrole (PubChem CID 12831597) has the molecular formula C20H12F7NS and a molecular weight of 431.38 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2-(4-methylsulfanylphenyl)pyrrole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2-(4-methylsulfanylphenyl)pyrrole
PubChem CID12831597
Molecular FormulaC20H12F7NS
Molecular Weight431.38 g/mol
Exact Mass431.06
IUPAC Name3-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2-(4-methylsulfanylphenyl)pyrrole
SMILESCSc1ccc(C2=NC(=C(C(F)(F)F)C(F)(F)F)C=C2c2ccc(F)cc2)cc1
InChIInChI=1S/C20H12F7NS/c1-29-14-8-4-12(5-9-14)17-15(11-2-6-13(21)7-3-11)10-16(28-17)18(19(22,23)24)20(25,26)27/h2-10H,1H3
InChIKeyLOGMXXNWOLWSAC-UHFFFAOYSA-N
XLogP6.81
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.38
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2-(4-methylsulfanylphenyl)pyrrole?
The IUPAC name of 3-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2-(4-methylsulfanylphenyl)pyrrole (CID 12831597) is 3-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2-(4-methylsulfanylphenyl)pyrrole.
What is the SMILES notation for 3-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2-(4-methylsulfanylphenyl)pyrrole?
The canonical SMILES for 3-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2-(4-methylsulfanylphenyl)pyrrole is CSc1ccc(C2=NC(=C(C(F)(F)F)C(F)(F)F)C=C2c2ccc(F)cc2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2-(4-methylsulfanylphenyl)pyrrole?
The InChIKey is LOGMXXNWOLWSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F7NS/c1-29-14-8-4-12(5-9-14)17-15(11-2-6-13(21)7-3-11)10-16(28-17)18(19(22,23)24)20(25,26)27/h2-10H,1H3.
What are the key properties of 3-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2-(4-methylsulfanylphenyl)pyrrole?
3-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2-(4-methylsulfanylphenyl)pyrrole has a molecular weight of 431.38 g/mol, XLogP of 6.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2-(4-methylsulfanylphenyl)pyrrole is sourced from PubChem (CID 12831597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).