2-bromo-6-fluoro-N-(3-methylsulfanylpropyl)benzamide

C11H13BrFNOS — CID 115679118

IUPAC2-bromo-6-fluoro-N-(3-methylsulfanylpropyl)benzamide
SMILESCSCCCNC(=O)c1c(F)cccc1Br
InChIInChI=1S/C11H13BrFNOS/c1-16-7-3-6-14-11(15)10-8(12)4-2-5-9(10)13/h2,4-5H,3,6-7H2,1H3,(H,14,15)
InChIKeyBAYYPCKHXXYXJU-UHFFFAOYSA-N
MW306.20 g/mol
LogP3.07
Rot. Bonds5

About 2-bromo-6-fluoro-N-(3-methylsulfanylpropyl)benzamide

2-bromo-6-fluoro-N-(3-methylsulfanylpropyl)benzamide (PubChem CID 115679118) has the molecular formula C11H13BrFNOS and a molecular weight of 306.20 g/mol. Its IUPAC name is 2-bromo-6-fluoro-N-(3-methylsulfanylpropyl)benzamide.

Molecular Properties

Compound Name2-bromo-6-fluoro-N-(3-methylsulfanylpropyl)benzamide
PubChem CID115679118
Molecular FormulaC11H13BrFNOS
Molecular Weight306.20 g/mol
Exact Mass304.99
IUPAC Name2-bromo-6-fluoro-N-(3-methylsulfanylpropyl)benzamide
SMILESCSCCCNC(=O)c1c(F)cccc1Br
InChIInChI=1S/C11H13BrFNOS/c1-16-7-3-6-14-11(15)10-8(12)4-2-5-9(10)13/h2,4-5H,3,6-7H2,1H3,(H,14,15)
InChIKeyBAYYPCKHXXYXJU-UHFFFAOYSA-N
XLogP3.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-butyl-6-fluorobenzamide
CID 115678075
2-bromo-6-fluoro-N-(3-methylsulfinylpropyl)benzamide
CID 115679027
2-bromo-6-fluoro-N-(3-phenylpropyl)benzamide
CID 115678122
2-bromo-6-fluoro-N-(3-propan-2-yloxypropyl)benzamide
CID 71977759
2-bromo-N-[2-(ethylamino)ethyl]-6-fluorobenzamide;hydrochloride
CID 119509128
methyl 3-[(2-bromo-6-fluorobenzoyl)amino]propanoate
CID 115678601
2-bromo-6-fluoro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 103733947
2-fluoro-N-(5-methylsulfanylpentyl)benzamide
CID 104920148
4-amino-2-fluoro-N-(3-methylsulfanylpropyl)benzamide
CID 63980672
2-bromo-6-fluoro-N-(3-methylsulfanylpropyl)aniline
CID 107597873
2-bromo-6-fluoro-N-prop-2-enylbenzamide
CID 115678484
2-bromo-N-(2-ethyl-2-hydroxybutyl)-6-fluorobenzamide
CID 111780819

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-fluoro-N-(3-methylsulfanylpropyl)benzamide?
The IUPAC name of 2-bromo-6-fluoro-N-(3-methylsulfanylpropyl)benzamide (CID 115679118) is 2-bromo-6-fluoro-N-(3-methylsulfanylpropyl)benzamide.
What is the SMILES notation for 2-bromo-6-fluoro-N-(3-methylsulfanylpropyl)benzamide?
The canonical SMILES for 2-bromo-6-fluoro-N-(3-methylsulfanylpropyl)benzamide is CSCCCNC(=O)c1c(F)cccc1Br.
What is the InChIKey of 2-bromo-6-fluoro-N-(3-methylsulfanylpropyl)benzamide?
The InChIKey is BAYYPCKHXXYXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNOS/c1-16-7-3-6-14-11(15)10-8(12)4-2-5-9(10)13/h2,4-5H,3,6-7H2,1H3,(H,14,15).
What are the key properties of 2-bromo-6-fluoro-N-(3-methylsulfanylpropyl)benzamide?
2-bromo-6-fluoro-N-(3-methylsulfanylpropyl)benzamide has a molecular weight of 306.20 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-fluoro-N-(3-methylsulfanylpropyl)benzamide is sourced from PubChem (CID 115679118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).