2-chloro-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methylpyrrole-3-carbonitrile

C14H5Cl5F4N2S — CID 11827017

About 2-chloro-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methylpyrrole-3-carbonitrile

2-chloro-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methylpyrrole-3-carbonitrile (PubChem CID 11827017) has the molecular formula C14H5Cl5F4N2S and a molecular weight of 486.53 g/mol. Its IUPAC name is 2-chloro-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methylpyrrole-3-carbonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methylpyrrole-3-carbonitrile
• PubChem CID: 11827017
• Molecular Formula: C14H5Cl5F4N2S
• Molecular Weight: 486.53 g/mol
• Exact Mass: 483.86
• IUPAC Name: 2-chloro-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methylpyrrole-3-carbonitrile
• SMILES: Cc1c(SC(F)(Cl)Cl)c(C#N)c(Cl)n1-c1c(Cl)cc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C14H5Cl5F4N2S/c1-5-11(26-14(18,19)23)7(4-24)12(17)25(5)10-8(15)2-6(3-9(10)16)13(20,21)22/h2-3H,1H3
• InChIKey: DOKWMZXLQXOSBR-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 28.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methylpyrrole-3-carbonitrile?

The IUPAC name of 2-chloro-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methylpyrrole-3-carbonitrile (CID 11827017) is 2-chloro-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methylpyrrole-3-carbonitrile.

What is the SMILES notation for 2-chloro-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methylpyrrole-3-carbonitrile?

The canonical SMILES for 2-chloro-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methylpyrrole-3-carbonitrile is Cc1c(SC(F)(Cl)Cl)c(C#N)c(Cl)n1-c1c(Cl)cc(C(F)(F)F)cc1Cl.

What is the InChIKey of 2-chloro-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methylpyrrole-3-carbonitrile?

The InChIKey is DOKWMZXLQXOSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5Cl5F4N2S/c1-5-11(26-14(18,19)23)7(4-24)12(17)25(5)10-8(15)2-6(3-9(10)16)13(20,21)22/h2-3H,1H3.

What are the key properties of 2-chloro-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methylpyrrole-3-carbonitrile?

2-chloro-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methylpyrrole-3-carbonitrile has a molecular weight of 486.53 g/mol, XLogP of 7.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methylpyrrole-3-carbonitrile is sourced from PubChem (CID 11827017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).