N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]formamide

C9H8F3NOS — CID 54063779

IUPACN-[[2-(trifluoromethylsulfanyl)phenyl]methyl]formamide
SMILESO=CNCc1ccccc1SC(F)(F)F
InChIInChI=1S/C9H8F3NOS/c10-9(11,12)15-8-4-2-1-3-7(8)5-13-6-14/h1-4,6H,5H2,(H,13,14)
InChIKeyMBNYCCBUXMWXEH-UHFFFAOYSA-N
MW235.23 g/mol
LogP2.54
Rot. Bonds4

About N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]formamide

N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]formamide (PubChem CID 54063779) has the molecular formula C9H8F3NOS and a molecular weight of 235.23 g/mol. Its IUPAC name is N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]formamide.

Molecular Properties

Compound NameN-[[2-(trifluoromethylsulfanyl)phenyl]methyl]formamide
PubChem CID54063779
Molecular FormulaC9H8F3NOS
Molecular Weight235.23 g/mol
Exact Mass235.03
IUPAC NameN-[[2-(trifluoromethylsulfanyl)phenyl]methyl]formamide
SMILESO=CNCc1ccccc1SC(F)(F)F
InChIInChI=1S/C9H8F3NOS/c10-9(11,12)15-8-4-2-1-3-7(8)5-13-6-14/h1-4,6H,5H2,(H,13,14)
InChIKeyMBNYCCBUXMWXEH-UHFFFAOYSA-N
XLogP2.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]formamide?
The IUPAC name of N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]formamide (CID 54063779) is N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]formamide.
What is the SMILES notation for N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]formamide?
The canonical SMILES for N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]formamide is O=CNCc1ccccc1SC(F)(F)F.
What is the InChIKey of N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]formamide?
The InChIKey is MBNYCCBUXMWXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NOS/c10-9(11,12)15-8-4-2-1-3-7(8)5-13-6-14/h1-4,6H,5H2,(H,13,14).
What are the key properties of N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]formamide?
N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]formamide has a molecular weight of 235.23 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]formamide is sourced from PubChem (CID 54063779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).