N-[2-(oxan-4-ylsulfanyl)ethyl]-2-(trifluoromethyl)benzamide

C15H18F3NO2S — CID 86265196

IUPACN-[2-(oxan-4-ylsulfanyl)ethyl]-2-(trifluoromethyl)benzamide
SMILESO=C(NCCSC1CCOCC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H18F3NO2S/c16-15(17,18)13-4-2-1-3-12(13)14(20)19-7-10-22-11-5-8-21-9-6-11/h1-4,11H,5-10H2,(H,19,20)
InChIKeyFQWFFWKDJIPGQO-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.35
Rot. Bonds5

About N-[2-(oxan-4-ylsulfanyl)ethyl]-2-(trifluoromethyl)benzamide

N-[2-(oxan-4-ylsulfanyl)ethyl]-2-(trifluoromethyl)benzamide (PubChem CID 86265196) has the molecular formula C15H18F3NO2S and a molecular weight of 333.38 g/mol. Its IUPAC name is N-[2-(oxan-4-ylsulfanyl)ethyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(oxan-4-ylsulfanyl)ethyl]-2-(trifluoromethyl)benzamide
PubChem CID86265196
Molecular FormulaC15H18F3NO2S
Molecular Weight333.38 g/mol
Exact Mass333.10
IUPAC NameN-[2-(oxan-4-ylsulfanyl)ethyl]-2-(trifluoromethyl)benzamide
SMILESO=C(NCCSC1CCOCC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H18F3NO2S/c16-15(17,18)13-4-2-1-3-12(13)14(20)19-7-10-22-11-5-8-21-9-6-11/h1-4,11H,5-10H2,(H,19,20)
InChIKeyFQWFFWKDJIPGQO-UHFFFAOYSA-N
XLogP3.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cycloheptylamino)ethyl]-2-(trifluoromethyl)benzamide
CID 119619762
N-[2-(4-methylphenyl)sulfanylethyl]-2-(trifluoromethyl)benzamide
CID 24629694
N-[2-(oxan-4-ylsulfanyl)ethyl]-3-phenylsulfanylpropanamide
CID 86265193
N-[2-(oxan-4-ylsulfanyl)ethyl]aniline
CID 62990711
N-(2-cyclopentylsulfanylethyl)-2-methylsulfanylbenzamide
CID 94101618
N-(3-amino-3-sulfanylidenepropyl)-2-(trifluoromethyl)benzamide
CID 62665548
N-(4-aminobutyl)-2-(trifluoromethyl)benzamide
CID 60894679
N-[(2S)-2-cyclopropyl-2-hydroxyethyl]-2-(trifluoromethyl)benzamide
CID 95388210
N-[[(3R)-thiolan-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 129479833
N-hexadecyl-2-(trifluoromethyl)benzamide
CID 91726412
N-octadecyl-2-(trifluoromethyl)benzamide
CID 91726413
N-[2-(2-ethylbutanoylamino)ethyl]-2-(trifluoromethyl)benzamide
CID 108542412

Frequently Asked Questions

What is the IUPAC name of N-[2-(oxan-4-ylsulfanyl)ethyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(oxan-4-ylsulfanyl)ethyl]-2-(trifluoromethyl)benzamide (CID 86265196) is N-[2-(oxan-4-ylsulfanyl)ethyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(oxan-4-ylsulfanyl)ethyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(oxan-4-ylsulfanyl)ethyl]-2-(trifluoromethyl)benzamide is O=C(NCCSC1CCOCC1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[2-(oxan-4-ylsulfanyl)ethyl]-2-(trifluoromethyl)benzamide?
The InChIKey is FQWFFWKDJIPGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2S/c16-15(17,18)13-4-2-1-3-12(13)14(20)19-7-10-22-11-5-8-21-9-6-11/h1-4,11H,5-10H2,(H,19,20).
What are the key properties of N-[2-(oxan-4-ylsulfanyl)ethyl]-2-(trifluoromethyl)benzamide?
N-[2-(oxan-4-ylsulfanyl)ethyl]-2-(trifluoromethyl)benzamide has a molecular weight of 333.38 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(oxan-4-ylsulfanyl)ethyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 86265196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).