2-[(3-bromophenyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide

C16H13BrF3NOS — CID 47003826

IUPAC2-[(3-bromophenyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSCc1cccc(Br)c1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H13BrF3NOS/c17-13-3-1-2-11(8-13)9-23-10-15(22)21-14-6-4-12(5-7-14)16(18,19)20/h1-8H,9-10H2,(H,21,22)
InChIKeyQICWKGDQNRCLIN-UHFFFAOYSA-N
MW404.25 g/mol
LogP5.34
Rot. Bonds5

About 2-[(3-bromophenyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[(3-bromophenyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 47003826) has the molecular formula C16H13BrF3NOS and a molecular weight of 404.25 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID47003826
Molecular FormulaC16H13BrF3NOS
Molecular Weight404.25 g/mol
Exact Mass402.99
IUPAC Name2-[(3-bromophenyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSCc1cccc(Br)c1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H13BrF3NOS/c17-13-3-1-2-11(8-13)9-23-10-15(22)21-14-6-4-12(5-7-14)16(18,19)20/h1-8H,9-10H2,(H,21,22)
InChIKeyQICWKGDQNRCLIN-UHFFFAOYSA-N
XLogP5.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.25
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide
CID 7699280
2-[(3-bromophenyl)methylsulfanyl]-N-(3-fluorophenyl)acetamide
CID 30471958
2-[(4-methoxyphenyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 989309
2-[(3-chlorophenyl)methylsulfanyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 28589500
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-bromophenyl)acetamide
CID 3567894
2-[(3-bromophenyl)methylsulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 30546775
2-[(3-bromophenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 30560974
2-benzylsulfanyl-N-phenylacetamide
CID 584914
2-[(3-bromophenyl)methylsulfanyl]-N-quinolin-8-ylacetamide
CID 1381063
2-(3-ethylphenyl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 123188980
2-(3-aminophenyl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 28712241
2-[(3-bromophenyl)methylsulfanyl]-N-butylacetamide
CID 84603000

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 47003826) is 2-[(3-bromophenyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide is O=C(CSCc1cccc(Br)c1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is QICWKGDQNRCLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF3NOS/c17-13-3-1-2-11(8-13)9-23-10-15(22)21-14-6-4-12(5-7-14)16(18,19)20/h1-8H,9-10H2,(H,21,22).
What are the key properties of 2-[(3-bromophenyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[(3-bromophenyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 404.25 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 47003826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).