(1Z)-2-bromo-6-fluoro-N-(trifluoromethylsulfonyl)benzenecarboximidate

C8H3BrF4NO3S- — CID 155621292

IUPAC(1Z)-2-bromo-6-fluoro-N-(trifluoromethylsulfonyl)benzenecarboximidate
SMILESO=S(=O)(/N=C(\[O-])c1c(F)cccc1Br)C(F)(F)F
InChIInChI=1S/C8H4BrF4NO3S/c9-4-2-1-3-5(10)6(4)7(15)14-18(16,17)8(11,12)13/h1-3H,(H,14,15)/p-1
InChIKeyDYKHLSCHESQVGQ-UHFFFAOYSA-M
MW349.08 g/mol
LogP1.54
Rot. Bonds2

About (1Z)-2-bromo-6-fluoro-N-(trifluoromethylsulfonyl)benzenecarboximidate

(1Z)-2-bromo-6-fluoro-N-(trifluoromethylsulfonyl)benzenecarboximidate (PubChem CID 155621292) has the molecular formula C8H3BrF4NO3S- and a molecular weight of 349.08 g/mol. Its IUPAC name is (1Z)-2-bromo-6-fluoro-N-(trifluoromethylsulfonyl)benzenecarboximidate.

Molecular Properties

Compound Name(1Z)-2-bromo-6-fluoro-N-(trifluoromethylsulfonyl)benzenecarboximidate
PubChem CID155621292
Molecular FormulaC8H3BrF4NO3S-
Molecular Weight349.08 g/mol
Exact Mass347.90
IUPAC Name(1Z)-2-bromo-6-fluoro-N-(trifluoromethylsulfonyl)benzenecarboximidate
SMILESO=S(=O)(/N=C(\[O-])c1c(F)cccc1Br)C(F)(F)F
InChIInChI=1S/C8H4BrF4NO3S/c9-4-2-1-3-5(10)6(4)7(15)14-18(16,17)8(11,12)13/h1-3H,(H,14,15)/p-1
InChIKeyDYKHLSCHESQVGQ-UHFFFAOYSA-M
XLogP1.54
TPSA69.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.08
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2-bromo-6-fluorophenyl)-(4-fluorophenyl)methanone
CID 114558647
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CID 155621509
(2-bromo-6-fluorophenyl)-(1H-pyrrol-2-yl)methanone
CID 114558735
2-amino-1-(2-bromo-6-fluorophenyl)ethanone
CID 84695252
1-(2-bromo-6-fluorophenyl)prop-2-en-1-one
CID 114885459
2-bromo-6-fluoro-N-(4-methylsulfonylphenyl)benzamide
CID 115678157
(1Z)-3,5-dichloro-N-(trifluoromethylsulfonyl)benzenecarboximidate
CID 155621507
2-bromo-6-fluoro-N-hydroxy-N-methylbenzamide
CID 130956774
4-(2-bromo-6-fluorobenzoyl)piperazine-1-sulfonamide
CID 115678904
(NE)-N-[(2-bromophenyl)methylidene]-1,1,1-trifluoromethanesulfonamide
CID 177485422
(2-bromo-6-fluorophenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 114885417
(2-bromo-6-fluorophenyl)-cyclopentylmethanone
CID 114885328

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-bromo-6-fluoro-N-(trifluoromethylsulfonyl)benzenecarboximidate?
The IUPAC name of (1Z)-2-bromo-6-fluoro-N-(trifluoromethylsulfonyl)benzenecarboximidate (CID 155621292) is (1Z)-2-bromo-6-fluoro-N-(trifluoromethylsulfonyl)benzenecarboximidate.
What is the SMILES notation for (1Z)-2-bromo-6-fluoro-N-(trifluoromethylsulfonyl)benzenecarboximidate?
The canonical SMILES for (1Z)-2-bromo-6-fluoro-N-(trifluoromethylsulfonyl)benzenecarboximidate is O=S(=O)(/N=C(\[O-])c1c(F)cccc1Br)C(F)(F)F.
What is the InChIKey of (1Z)-2-bromo-6-fluoro-N-(trifluoromethylsulfonyl)benzenecarboximidate?
The InChIKey is DYKHLSCHESQVGQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H4BrF4NO3S/c9-4-2-1-3-5(10)6(4)7(15)14-18(16,17)8(11,12)13/h1-3H,(H,14,15)/p-1.
What are the key properties of (1Z)-2-bromo-6-fluoro-N-(trifluoromethylsulfonyl)benzenecarboximidate?
(1Z)-2-bromo-6-fluoro-N-(trifluoromethylsulfonyl)benzenecarboximidate has a molecular weight of 349.08 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-bromo-6-fluoro-N-(trifluoromethylsulfonyl)benzenecarboximidate is sourced from PubChem (CID 155621292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).