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

C8H4F4NO3S- — CID 155621231

IUPAC(1Z)-2-fluoro-N-(trifluoromethylsulfonyl)benzenecarboximidate
SMILESO=S(=O)(/N=C(\[O-])c1ccccc1F)C(F)(F)F
InChIInChI=1S/C8H5F4NO3S/c9-6-4-2-1-3-5(6)7(14)13-17(15,16)8(10,11)12/h1-4H,(H,13,14)/p-1
InChIKeyZHAUPICEPHEJCH-UHFFFAOYSA-M
MW270.18 g/mol
LogP0.78
Rot. Bonds2

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

(1Z)-2-fluoro-N-(trifluoromethylsulfonyl)benzenecarboximidate (PubChem CID 155621231) has the molecular formula C8H4F4NO3S- and a molecular weight of 270.18 g/mol. Its IUPAC name is (1Z)-2-fluoro-N-(trifluoromethylsulfonyl)benzenecarboximidate.

Molecular Properties

Compound Name(1Z)-2-fluoro-N-(trifluoromethylsulfonyl)benzenecarboximidate
PubChem CID155621231
Molecular FormulaC8H4F4NO3S-
Molecular Weight270.18 g/mol
Exact Mass269.99
IUPAC Name(1Z)-2-fluoro-N-(trifluoromethylsulfonyl)benzenecarboximidate
SMILESO=S(=O)(/N=C(\[O-])c1ccccc1F)C(F)(F)F
InChIInChI=1S/C8H5F4NO3S/c9-6-4-2-1-3-5(6)7(14)13-17(15,16)8(10,11)12/h1-4H,(H,13,14)/p-1
InChIKeyZHAUPICEPHEJCH-UHFFFAOYSA-M
XLogP0.78
TPSA69.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.18
LogP ≤ 50.78
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

CID 11196068
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CID 11096711
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CID 87155571
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CID 11835503
CID 11835503
CID 22021906
CID 22021906
CID 59117894
CID 59117894
CID 86638714
CID 86638714
CID 87098946
CID 87098946
CID 87155087
CID 87155087
CID 90029633
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CID 106529014
CID 106529014

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-fluoro-N-(trifluoromethylsulfonyl)benzenecarboximidate?
The IUPAC name of (1Z)-2-fluoro-N-(trifluoromethylsulfonyl)benzenecarboximidate (CID 155621231) is (1Z)-2-fluoro-N-(trifluoromethylsulfonyl)benzenecarboximidate.
What is the SMILES notation for (1Z)-2-fluoro-N-(trifluoromethylsulfonyl)benzenecarboximidate?
The canonical SMILES for (1Z)-2-fluoro-N-(trifluoromethylsulfonyl)benzenecarboximidate is O=S(=O)(/N=C(\[O-])c1ccccc1F)C(F)(F)F.
What is the InChIKey of (1Z)-2-fluoro-N-(trifluoromethylsulfonyl)benzenecarboximidate?
The InChIKey is ZHAUPICEPHEJCH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H5F4NO3S/c9-6-4-2-1-3-5(6)7(14)13-17(15,16)8(10,11)12/h1-4H,(H,13,14)/p-1.
What are the key properties of (1Z)-2-fluoro-N-(trifluoromethylsulfonyl)benzenecarboximidate?
(1Z)-2-fluoro-N-(trifluoromethylsulfonyl)benzenecarboximidate has a molecular weight of 270.18 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-fluoro-N-(trifluoromethylsulfonyl)benzenecarboximidate is sourced from PubChem (CID 155621231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).