3-(trifluoromethoxy)-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]benzamide

C18H15F6NO2S — CID 2742040

IUPAC3-(trifluoromethoxy)-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]benzamide
SMILESO=C(NCCSCc1cccc(C(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C18H15F6NO2S/c19-17(20,21)14-5-1-3-12(9-14)11-28-8-7-25-16(26)13-4-2-6-15(10-13)27-18(22,23)24/h1-6,9-10H,7-8,11H2,(H,25,26)
InChIKeyDKJHCOGJDIBAML-UHFFFAOYSA-N
MW423.38 g/mol
LogP5.27
Rot. Bonds7

About 3-(trifluoromethoxy)-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]benzamide

3-(trifluoromethoxy)-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]benzamide (PubChem CID 2742040) has the molecular formula C18H15F6NO2S and a molecular weight of 423.38 g/mol. Its IUPAC name is 3-(trifluoromethoxy)-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]benzamide.

Molecular Properties

Compound Name3-(trifluoromethoxy)-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]benzamide
PubChem CID2742040
Molecular FormulaC18H15F6NO2S
Molecular Weight423.38 g/mol
Exact Mass423.07
IUPAC Name3-(trifluoromethoxy)-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]benzamide
SMILESO=C(NCCSCc1cccc(C(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C18H15F6NO2S/c19-17(20,21)14-5-1-3-12(9-14)11-28-8-7-25-16(26)13-4-2-6-15(10-13)27-18(22,23)24/h1-6,9-10H,7-8,11H2,(H,25,26)
InChIKeyDKJHCOGJDIBAML-UHFFFAOYSA-N
XLogP5.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.38
LogP ≤ 55.27
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

4-methoxy-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]benzamide
CID 2742043
N-benzyl-3-(trifluoromethoxy)benzamide
CID 175307745
N-(2-benzamidoethyl)-3-[3-(trifluoromethyl)phenoxy]benzamide
CID 38231454
N-[2-(3-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 155530519
[3-(trifluoromethyl)phenyl]methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
CID 42970121
N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 89265915
N-(2-methoxyethyl)-3-(trifluoromethyl)benzamide
CID 17217262
3-(trifluoromethyl)-N-[[3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 4076220
N-(2-bromoethyl)-3-(trifluoromethyl)benzamide
CID 3500236
N-[2-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 9051893
N-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 8749593
2-hydroxy-2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 66171794

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethoxy)-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]benzamide?
The IUPAC name of 3-(trifluoromethoxy)-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]benzamide (CID 2742040) is 3-(trifluoromethoxy)-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]benzamide.
What is the SMILES notation for 3-(trifluoromethoxy)-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]benzamide?
The canonical SMILES for 3-(trifluoromethoxy)-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]benzamide is O=C(NCCSCc1cccc(C(F)(F)F)c1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-(trifluoromethoxy)-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]benzamide?
The InChIKey is DKJHCOGJDIBAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6NO2S/c19-17(20,21)14-5-1-3-12(9-14)11-28-8-7-25-16(26)13-4-2-6-15(10-13)27-18(22,23)24/h1-6,9-10H,7-8,11H2,(H,25,26).
What are the key properties of 3-(trifluoromethoxy)-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]benzamide?
3-(trifluoromethoxy)-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]benzamide has a molecular weight of 423.38 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethoxy)-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]benzamide is sourced from PubChem (CID 2742040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).