4-fluoro-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C8H6F4N2O4S — CID 90101695

IUPAC4-fluoro-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCC(F)(F)F)ccc1F
InChIInChI=1S/C8H6F4N2O4S/c9-6-2-1-5(3-7(6)14(15)16)19(17,18)13-4-8(10,11)12/h1-3,13H,4H2
InChIKeyCFLQZYPPMDQLDX-UHFFFAOYSA-N
MW302.21 g/mol
LogP1.57
Rot. Bonds4

About 4-fluoro-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide

4-fluoro-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 90101695) has the molecular formula C8H6F4N2O4S and a molecular weight of 302.21 g/mol. Its IUPAC name is 4-fluoro-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID90101695
Molecular FormulaC8H6F4N2O4S
Molecular Weight302.21 g/mol
Exact Mass302.00
IUPAC Name4-fluoro-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCC(F)(F)F)ccc1F
InChIInChI=1S/C8H6F4N2O4S/c9-6-2-1-5(3-7(6)14(15)16)19(17,18)13-4-8(10,11)12/h1-3,13H,4H2
InChIKeyCFLQZYPPMDQLDX-UHFFFAOYSA-N
XLogP1.57
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(methylamino)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62148898
N-(2-bromoethyl)-4-fluoro-3-nitrobenzenesulfonamide
CID 43133675
4-fluoro-3-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 82714353
3-nitro-4-propan-2-yloxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 90101060
4-fluoro-N-(2-hydroxypropyl)-3-nitrobenzenesulfonamide
CID 43502399
4-fluoro-N-(3-hydroxybutyl)-3-nitrobenzenesulfonamide
CID 64911034
4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65034551
4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 113465539
4-amino-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62148379
4-fluoro-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 60983705
4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-nitrobenzenesulfonamide
CID 107866688
N-(5-chloro-2-fluorophenyl)-4-fluoro-3-nitrobenzenesulfonamide
CID 4793013

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 4-fluoro-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 90101695) is 4-fluoro-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)NCC(F)(F)F)ccc1F.
What is the InChIKey of 4-fluoro-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is CFLQZYPPMDQLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F4N2O4S/c9-6-2-1-5(3-7(6)14(15)16)19(17,18)13-4-8(10,11)12/h1-3,13H,4H2.
What are the key properties of 4-fluoro-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
4-fluoro-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 302.21 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 90101695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).