2-fluoro-6-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]benzonitrile

C14H6F4N2O5S — CID 133391512

IUPAC2-fluoro-6-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]benzonitrile
SMILESN#Cc1c(F)cccc1Oc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H6F4N2O5S/c15-10-2-1-3-12(9(10)7-19)25-13-5-4-8(6-11(13)20(21)22)26(23,24)14(16,17)18/h1-6H
InChIKeyBWKGWWLFNBZAKQ-UHFFFAOYSA-N
MW390.27 g/mol
LogP3.69
Rot. Bonds4

About 2-fluoro-6-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]benzonitrile

2-fluoro-6-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]benzonitrile (PubChem CID 133391512) has the molecular formula C14H6F4N2O5S and a molecular weight of 390.27 g/mol. Its IUPAC name is 2-fluoro-6-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]benzonitrile
PubChem CID133391512
Molecular FormulaC14H6F4N2O5S
Molecular Weight390.27 g/mol
Exact Mass389.99
IUPAC Name2-fluoro-6-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]benzonitrile
SMILESN#Cc1c(F)cccc1Oc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H6F4N2O5S/c15-10-2-1-3-12(9(10)7-19)25-13-5-4-8(6-11(13)20(21)22)26(23,24)14(16,17)18/h1-6H
InChIKeyBWKGWWLFNBZAKQ-UHFFFAOYSA-N
XLogP3.69
TPSA110.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dimethyl-4-nitrophenoxy)-6-fluorobenzonitrile
CID 78916032
2-(3-cyano-4-nitrophenoxy)-6-fluorobenzonitrile
CID 115501499
1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene
CID 1380916
2-bromo-6-(4-chloro-2-nitrophenoxy)benzonitrile
CID 114881564
2-fluoro-6-(3-hydrazinyl-2-nitrophenoxy)benzonitrile
CID 80912334
1-(2-fluorophenoxy)-2,4-dinitrobenzene
CID 9212888
1-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-1-one
CID 9451152
3-chloro-4-(2-cyano-3-fluorophenoxy)benzoic acid
CID 79522906
5-methyl-3-[3-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazole
CID 60503233
2-fluoro-6-(2-fluoro-4-formylphenoxy)benzonitrile
CID 43609110
5-fluoro-2-(2-nitrophenoxy)benzonitrile
CID 63668372
2-fluoro-6-[2-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]benzonitrile
CID 63372522

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]benzonitrile?
The IUPAC name of 2-fluoro-6-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]benzonitrile (CID 133391512) is 2-fluoro-6-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]benzonitrile?
The canonical SMILES for 2-fluoro-6-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]benzonitrile is N#Cc1c(F)cccc1Oc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-6-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]benzonitrile?
The InChIKey is BWKGWWLFNBZAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F4N2O5S/c15-10-2-1-3-12(9(10)7-19)25-13-5-4-8(6-11(13)20(21)22)26(23,24)14(16,17)18/h1-6H.
What are the key properties of 2-fluoro-6-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]benzonitrile?
2-fluoro-6-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]benzonitrile has a molecular weight of 390.27 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]benzonitrile is sourced from PubChem (CID 133391512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).