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

C14H9Cl4F4NS — CID 22418328

IUPAC3-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole
SMILESCc1cc(SC(F)(Cl)Cl)c(C)n1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H9Cl4F4NS/c1-6-3-11(24-14(17,18)22)7(2)23(6)12-9(15)4-8(5-10(12)16)13(19,20)21/h3-5H,1-2H3
InChIKeyRQUCDAPDCWFLQY-UHFFFAOYSA-N
MW441.10 g/mol
LogP7.57
Rot. Bonds3

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

3-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole (PubChem CID 22418328) has the molecular formula C14H9Cl4F4NS and a molecular weight of 441.10 g/mol. Its IUPAC name is 3-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole.

Molecular Properties

Compound Name3-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole
PubChem CID22418328
Molecular FormulaC14H9Cl4F4NS
Molecular Weight441.10 g/mol
Exact Mass438.91
IUPAC Name3-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole
SMILESCc1cc(SC(F)(Cl)Cl)c(C)n1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H9Cl4F4NS/c1-6-3-11(24-14(17,18)22)7(2)23(6)12-9(15)4-8(5-10(12)16)13(19,20)21/h3-5H,1-2H3
InChIKeyRQUCDAPDCWFLQY-UHFFFAOYSA-N
XLogP7.57
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.10
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]methanol
CID 170871674
4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carbonitrile
CID 22418441
2-chloro-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methylpyrrole-3-carbonitrile
CID 11827017
4-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(fluoromethylsulfanyl)-2-methylimidazole
CID 150528323
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,5-dimethyltriazole;N-methylmethanamine
CID 19988896
1-chloro-2-methyl-3-methylsulfanyl-5-(trifluoromethyl)benzene;ethane
CID 142574142
4-tert-butylsulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine
CID 14054706
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4,6-dihydrothieno[3,4-c]pyrazole
CID 59050184
4-[dichloro(fluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methylimidazole
CID 19754591
1,3-dichloro-2-(difluoromethyl)-5-(trifluoromethyl)benzene
CID 171009487
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethenyl-3,5-dimethylpyrazole
CID 21188130
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 10110800

Frequently Asked Questions

What is the IUPAC name of 3-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole?
The IUPAC name of 3-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole (CID 22418328) is 3-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole.
What is the SMILES notation for 3-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole?
The canonical SMILES for 3-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole is Cc1cc(SC(F)(Cl)Cl)c(C)n1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole?
The InChIKey is RQUCDAPDCWFLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl4F4NS/c1-6-3-11(24-14(17,18)22)7(2)23(6)12-9(15)4-8(5-10(12)16)13(19,20)21/h3-5H,1-2H3.
What are the key properties of 3-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole?
3-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole has a molecular weight of 441.10 g/mol, XLogP of 7.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole is sourced from PubChem (CID 22418328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).