N-(trifluoromethylsulfanyl)benzamide

C8H6F3NOS — CID 154450677

IUPACN-(trifluoromethylsulfanyl)benzamide
SMILESO=C(NSC(F)(F)F)c1ccccc1
InChIInChI=1S/C8H6F3NOS/c9-8(10,11)14-12-7(13)6-4-2-1-3-5-6/h1-5H,(H,12,13)
InChIKeyXOKLLWVHXDGMGB-UHFFFAOYSA-N
MW221.20 g/mol
LogP2.58
Rot. Bonds2

About N-(trifluoromethylsulfanyl)benzamide

N-(trifluoromethylsulfanyl)benzamide (PubChem CID 154450677) has the molecular formula C8H6F3NOS and a molecular weight of 221.20 g/mol. Its IUPAC name is N-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-(trifluoromethylsulfanyl)benzamide
PubChem CID154450677
Molecular FormulaC8H6F3NOS
Molecular Weight221.20 g/mol
Exact Mass221.01
IUPAC NameN-(trifluoromethylsulfanyl)benzamide
SMILESO=C(NSC(F)(F)F)c1ccccc1
InChIInChI=1S/C8H6F3NOS/c9-8(10,11)14-12-7(13)6-4-2-1-3-5-6/h1-5H,(H,12,13)
InChIKeyXOKLLWVHXDGMGB-UHFFFAOYSA-N
XLogP2.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(trifluoromethylsulfanyl)benzamide?
The IUPAC name of N-(trifluoromethylsulfanyl)benzamide (CID 154450677) is N-(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for N-(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for N-(trifluoromethylsulfanyl)benzamide is O=C(NSC(F)(F)F)c1ccccc1.
What is the InChIKey of N-(trifluoromethylsulfanyl)benzamide?
The InChIKey is XOKLLWVHXDGMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NOS/c9-8(10,11)14-12-7(13)6-4-2-1-3-5-6/h1-5H,(H,12,13).
What are the key properties of N-(trifluoromethylsulfanyl)benzamide?
N-(trifluoromethylsulfanyl)benzamide has a molecular weight of 221.20 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 154450677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).