N-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]formamide

C8H3Cl3F3NOS — CID 168653250

IUPACN-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]formamide
SMILESO=CNc1c(Cl)cc(SC(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C8H3Cl3F3NOS/c9-3-1-4(17-8(12,13)14)5(10)6(11)7(3)15-2-16/h1-2H,(H,15,16)
InChIKeyCPQHPPYCHPLIBX-UHFFFAOYSA-N
MW324.54 g/mol
LogP4.83
Rot. Bonds3

About N-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]formamide

N-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]formamide (PubChem CID 168653250) has the molecular formula C8H3Cl3F3NOS and a molecular weight of 324.54 g/mol. Its IUPAC name is N-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]formamide.

Molecular Properties

Compound NameN-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]formamide
PubChem CID168653250
Molecular FormulaC8H3Cl3F3NOS
Molecular Weight324.54 g/mol
Exact Mass322.90
IUPAC NameN-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]formamide
SMILESO=CNc1c(Cl)cc(SC(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C8H3Cl3F3NOS/c9-3-1-4(17-8(12,13)14)5(10)6(11)7(3)15-2-16/h1-2H,(H,15,16)
InChIKeyCPQHPPYCHPLIBX-UHFFFAOYSA-N
XLogP4.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.54
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]formamide?
The IUPAC name of N-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]formamide (CID 168653250) is N-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]formamide.
What is the SMILES notation for N-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]formamide?
The canonical SMILES for N-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]formamide is O=CNc1c(Cl)cc(SC(F)(F)F)c(Cl)c1Cl.
What is the InChIKey of N-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]formamide?
The InChIKey is CPQHPPYCHPLIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl3F3NOS/c9-3-1-4(17-8(12,13)14)5(10)6(11)7(3)15-2-16/h1-2H,(H,15,16).
What are the key properties of N-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]formamide?
N-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]formamide has a molecular weight of 324.54 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)phenyl]formamide is sourced from PubChem (CID 168653250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).