4-bromo-N-(3-methylsulfinylbutyl)-2-(trifluoromethyl)benzamide

C13H15BrF3NO2S — CID 103925344

IUPAC4-bromo-N-(3-methylsulfinylbutyl)-2-(trifluoromethyl)benzamide
SMILESCC(CCNC(=O)c1ccc(Br)cc1C(F)(F)F)S(C)=O
InChIInChI=1S/C13H15BrF3NO2S/c1-8(21(2)20)5-6-18-12(19)10-4-3-9(14)7-11(10)13(15,16)17/h3-4,7-8H,5-6H2,1-2H3,(H,18,19)
InChIKeyJBFQZBWPEHZXIS-UHFFFAOYSA-N
MW386.23 g/mol
LogP3.35
Rot. Bonds5

About 4-bromo-N-(3-methylsulfinylbutyl)-2-(trifluoromethyl)benzamide

4-bromo-N-(3-methylsulfinylbutyl)-2-(trifluoromethyl)benzamide (PubChem CID 103925344) has the molecular formula C13H15BrF3NO2S and a molecular weight of 386.23 g/mol. Its IUPAC name is 4-bromo-N-(3-methylsulfinylbutyl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(3-methylsulfinylbutyl)-2-(trifluoromethyl)benzamide
PubChem CID103925344
Molecular FormulaC13H15BrF3NO2S
Molecular Weight386.23 g/mol
Exact Mass385.00
IUPAC Name4-bromo-N-(3-methylsulfinylbutyl)-2-(trifluoromethyl)benzamide
SMILESCC(CCNC(=O)c1ccc(Br)cc1C(F)(F)F)S(C)=O
InChIInChI=1S/C13H15BrF3NO2S/c1-8(21(2)20)5-6-18-12(19)10-4-3-9(14)7-11(10)13(15,16)17/h3-4,7-8H,5-6H2,1-2H3,(H,18,19)
InChIKeyJBFQZBWPEHZXIS-UHFFFAOYSA-N
XLogP3.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.23
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-aminobutyl)-4-bromo-2-(trifluoromethyl)benzamide
CID 107333127
2-bromo-N-(3-methylsulfinylbutyl)-5-(trifluoromethyl)benzamide
CID 115742493
4-bromo-N-(2-ethylsulfinylethyl)-2-(trifluoromethyl)benzamide
CID 103925011
4-bromo-N-(2-iodoethyl)-2-(trifluoromethyl)benzamide
CID 107333591
4-bromo-N-(2-methylsulfanylethyl)-2-(trifluoromethyl)benzamide
CID 113352612
4-bromo-N-[2-(ethylamino)ethyl]-2-(trifluoromethyl)benzamide
CID 107333120
4-bromo-N-(6-hydroxyhexyl)-2-(trifluoromethyl)benzamide
CID 103925383
4-bromo-N-(2-hydroxy-4-methylpentyl)-2-(trifluoromethyl)benzamide
CID 103925349
4-bromo-N-(4-chloro-2-ethylbutyl)-2-(trifluoromethyl)benzamide
CID 107333565
5-bromo-N-(3-methylsulfinylbutyl)thiophene-2-carboxamide
CID 115729394
2,3-difluoro-N-(3-methylsulfinylbutyl)benzamide
CID 113262853
4-bromo-N-(4-hydroxy-3-methylbutan-2-yl)-2-(trifluoromethyl)benzamide
CID 103925342

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-methylsulfinylbutyl)-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-bromo-N-(3-methylsulfinylbutyl)-2-(trifluoromethyl)benzamide (CID 103925344) is 4-bromo-N-(3-methylsulfinylbutyl)-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-bromo-N-(3-methylsulfinylbutyl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-bromo-N-(3-methylsulfinylbutyl)-2-(trifluoromethyl)benzamide is CC(CCNC(=O)c1ccc(Br)cc1C(F)(F)F)S(C)=O.
What is the InChIKey of 4-bromo-N-(3-methylsulfinylbutyl)-2-(trifluoromethyl)benzamide?
The InChIKey is JBFQZBWPEHZXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO2S/c1-8(21(2)20)5-6-18-12(19)10-4-3-9(14)7-11(10)13(15,16)17/h3-4,7-8H,5-6H2,1-2H3,(H,18,19).
What are the key properties of 4-bromo-N-(3-methylsulfinylbutyl)-2-(trifluoromethyl)benzamide?
4-bromo-N-(3-methylsulfinylbutyl)-2-(trifluoromethyl)benzamide has a molecular weight of 386.23 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-methylsulfinylbutyl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 103925344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).