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

C14H6Cl4F4N2S — CID 22418441

IUPAC4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(SC(F)(Cl)Cl)cn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H6Cl4F4N2S/c1-6-8(4-23)11(25-14(17,18)22)5-24(6)12-9(15)2-7(3-10(12)16)13(19,20)21/h2-3,5H,1H3
InChIKeyXDORIJQWUUNGCQ-UHFFFAOYSA-N
MW452.09 g/mol
LogP7.13
Rot. Bonds3

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

4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carbonitrile (PubChem CID 22418441) has the molecular formula C14H6Cl4F4N2S and a molecular weight of 452.09 g/mol. Its IUPAC name is 4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carbonitrile
PubChem CID22418441
Molecular FormulaC14H6Cl4F4N2S
Molecular Weight452.09 g/mol
Exact Mass449.89
IUPAC Name4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(SC(F)(Cl)Cl)cn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H6Cl4F4N2S/c1-6-8(4-23)11(25-14(17,18)22)5-24(6)12-9(15)2-7(3-10(12)16)13(19,20)21/h2-3,5H,1H3
InChIKeyXDORIJQWUUNGCQ-UHFFFAOYSA-N
XLogP7.13
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.09
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carbonitrile?
The IUPAC name of 4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carbonitrile (CID 22418441) is 4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carbonitrile.
What is the SMILES notation for 4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carbonitrile?
The canonical SMILES for 4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carbonitrile is Cc1c(C#N)c(SC(F)(Cl)Cl)cn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carbonitrile?
The InChIKey is XDORIJQWUUNGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl4F4N2S/c1-6-8(4-23)11(25-14(17,18)22)5-24(6)12-9(15)2-7(3-10(12)16)13(19,20)21/h2-3,5H,1H3.
What are the key properties of 4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carbonitrile?
4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carbonitrile has a molecular weight of 452.09 g/mol, XLogP of 7.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carbonitrile is sourced from PubChem (CID 22418441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).