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

C14H5Cl5F4N2S — CID 11827017

IUPAC2-chloro-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methylpyrrole-3-carbonitrile
SMILESCc1c(SC(F)(Cl)Cl)c(C#N)c(Cl)n1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=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
InChIKeyDOKWMZXLQXOSBR-UHFFFAOYSA-N
MW486.53 g/mol
LogP7.79
Rot. Bonds3

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 Name2-chloro-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methylpyrrole-3-carbonitrile
PubChem CID11827017
Molecular FormulaC14H5Cl5F4N2S
Molecular Weight486.53 g/mol
Exact Mass483.86
IUPAC Name2-chloro-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methylpyrrole-3-carbonitrile
SMILESCc1c(SC(F)(Cl)Cl)c(C#N)c(Cl)n1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=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
InChIKeyDOKWMZXLQXOSBR-UHFFFAOYSA-N
XLogP7.79
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 57.79
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 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).