2-bromo-6-fluoro-N-(2-prop-2-ynylsulfanylethyl)benzamide

C12H11BrFNOS — CID 103733947

IUPAC2-bromo-6-fluoro-N-(2-prop-2-ynylsulfanylethyl)benzamide
SMILESC#CCSCCNC(=O)c1c(F)cccc1Br
InChIInChI=1S/C12H11BrFNOS/c1-2-7-17-8-6-15-12(16)11-9(13)4-3-5-10(11)14/h1,3-5H,6-8H2,(H,15,16)
InChIKeyTXTUYSHVEFOHDG-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.68
Rot. Bonds5

About 2-bromo-6-fluoro-N-(2-prop-2-ynylsulfanylethyl)benzamide

2-bromo-6-fluoro-N-(2-prop-2-ynylsulfanylethyl)benzamide (PubChem CID 103733947) has the molecular formula C12H11BrFNOS and a molecular weight of 316.20 g/mol. Its IUPAC name is 2-bromo-6-fluoro-N-(2-prop-2-ynylsulfanylethyl)benzamide.

Molecular Properties

Compound Name2-bromo-6-fluoro-N-(2-prop-2-ynylsulfanylethyl)benzamide
PubChem CID103733947
Molecular FormulaC12H11BrFNOS
Molecular Weight316.20 g/mol
Exact Mass314.97
IUPAC Name2-bromo-6-fluoro-N-(2-prop-2-ynylsulfanylethyl)benzamide
SMILESC#CCSCCNC(=O)c1c(F)cccc1Br
InChIInChI=1S/C12H11BrFNOS/c1-2-7-17-8-6-15-12(16)11-9(13)4-3-5-10(11)14/h1,3-5H,6-8H2,(H,15,16)
InChIKeyTXTUYSHVEFOHDG-UHFFFAOYSA-N
XLogP2.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 103950289
2-bromo-6-fluoro-N-(3-methylsulfanylpropyl)benzamide
CID 115679118
2,3-difluoro-N-(2-prop-2-ynylsulfanylethyl)pyridine-4-carboxamide
CID 107470805
2-bromo-N-[2-(ethylamino)ethyl]-6-fluorobenzamide;hydrochloride
CID 119509128
2-bromo-N-butyl-6-fluorobenzamide
CID 115678075
2-amino-6-methoxy-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 106425219
4-bromo-3-methyl-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 103855176
3-bromo-4-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 103842048
methyl 3-[(2-bromo-6-fluorobenzoyl)amino]propanoate
CID 115678601
3-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid
CID 106429473
N-(2-prop-2-ynylsulfanylethyl)-3-sulfamoylbenzamide
CID 113240176
4-(2-prop-2-ynylsulfanylethylcarbamoyl)benzoic acid
CID 114188190

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-fluoro-N-(2-prop-2-ynylsulfanylethyl)benzamide?
The IUPAC name of 2-bromo-6-fluoro-N-(2-prop-2-ynylsulfanylethyl)benzamide (CID 103733947) is 2-bromo-6-fluoro-N-(2-prop-2-ynylsulfanylethyl)benzamide.
What is the SMILES notation for 2-bromo-6-fluoro-N-(2-prop-2-ynylsulfanylethyl)benzamide?
The canonical SMILES for 2-bromo-6-fluoro-N-(2-prop-2-ynylsulfanylethyl)benzamide is C#CCSCCNC(=O)c1c(F)cccc1Br.
What is the InChIKey of 2-bromo-6-fluoro-N-(2-prop-2-ynylsulfanylethyl)benzamide?
The InChIKey is TXTUYSHVEFOHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNOS/c1-2-7-17-8-6-15-12(16)11-9(13)4-3-5-10(11)14/h1,3-5H,6-8H2,(H,15,16).
What are the key properties of 2-bromo-6-fluoro-N-(2-prop-2-ynylsulfanylethyl)benzamide?
2-bromo-6-fluoro-N-(2-prop-2-ynylsulfanylethyl)benzamide has a molecular weight of 316.20 g/mol, XLogP of 2.68, 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-(2-prop-2-ynylsulfanylethyl)benzamide is sourced from PubChem (CID 103733947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).