4-fluoro-3-nitro-N,N-bis(2,2,2-trifluoroethyl)benzamide

C11H7F7N2O3 — CID 58911744

IUPAC4-fluoro-3-nitro-N,N-bis(2,2,2-trifluoroethyl)benzamide
SMILESO=C(c1ccc(F)c([N+](=O)[O-])c1)N(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C11H7F7N2O3/c12-7-2-1-6(3-8(7)20(22)23)9(21)19(4-10(13,14)15)5-11(16,17)18/h1-3H,4-5H2
InChIKeyABUBCIQFGIBKHX-UHFFFAOYSA-N
MW348.17 g/mol
LogP3.30
Rot. Bonds4

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

4-fluoro-3-nitro-N,N-bis(2,2,2-trifluoroethyl)benzamide (PubChem CID 58911744) has the molecular formula C11H7F7N2O3 and a molecular weight of 348.17 g/mol. Its IUPAC name is 4-fluoro-3-nitro-N,N-bis(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-fluoro-3-nitro-N,N-bis(2,2,2-trifluoroethyl)benzamide
PubChem CID58911744
Molecular FormulaC11H7F7N2O3
Molecular Weight348.17 g/mol
Exact Mass348.03
IUPAC Name4-fluoro-3-nitro-N,N-bis(2,2,2-trifluoroethyl)benzamide
SMILESO=C(c1ccc(F)c([N+](=O)[O-])c1)N(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C11H7F7N2O3/c12-7-2-1-6(3-8(7)20(22)23)9(21)19(4-10(13,14)15)5-11(16,17)18/h1-3H,4-5H2
InChIKeyABUBCIQFGIBKHX-UHFFFAOYSA-N
XLogP3.30
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.17
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzamide
CID 79380403
N,N-dibutyl-4-fluoro-3-nitrobenzamide
CID 43244139
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-3-nitrobenzamide
CID 60659844
methyl 2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]acetate
CID 61409834
4-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-3-nitrobenzamide
CID 113293753
2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 62819126
N-(2-hydroxyethyl)-3-methyl-4-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 103857285
N-[2-(dimethylamino)ethyl]-4-fluoro-N-methyl-3-nitrobenzamide
CID 63693985
4-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
CID 106180498
N-butyl-4-fluoro-N-methyl-3-nitrobenzamide
CID 43244068
N-(2-cyanopropyl)-N-ethyl-4-fluoro-3-nitrobenzamide
CID 61051908
methyl 4-fluoro-3-nitrobenzoate
CID 5219721

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-nitro-N,N-bis(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-fluoro-3-nitro-N,N-bis(2,2,2-trifluoroethyl)benzamide (CID 58911744) is 4-fluoro-3-nitro-N,N-bis(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-fluoro-3-nitro-N,N-bis(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-fluoro-3-nitro-N,N-bis(2,2,2-trifluoroethyl)benzamide is O=C(c1ccc(F)c([N+](=O)[O-])c1)N(CC(F)(F)F)CC(F)(F)F.
What is the InChIKey of 4-fluoro-3-nitro-N,N-bis(2,2,2-trifluoroethyl)benzamide?
The InChIKey is ABUBCIQFGIBKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F7N2O3/c12-7-2-1-6(3-8(7)20(22)23)9(21)19(4-10(13,14)15)5-11(16,17)18/h1-3H,4-5H2.
What are the key properties of 4-fluoro-3-nitro-N,N-bis(2,2,2-trifluoroethyl)benzamide?
4-fluoro-3-nitro-N,N-bis(2,2,2-trifluoroethyl)benzamide has a molecular weight of 348.17 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-nitro-N,N-bis(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 58911744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).