5-[2-fluoro-4-(trifluoromethyl)phenoxy]-2-nitrobenzamide

C14H8F4N2O4 — CID 57174835

IUPAC5-[2-fluoro-4-(trifluoromethyl)phenoxy]-2-nitrobenzamide
SMILESNC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H8F4N2O4/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(20(22)23)9(6-8)13(19)21/h1-6H,(H2,19,21)
InChIKeyVXXJXNFYSQTXHH-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.64
Rot. Bonds4

About 5-[2-fluoro-4-(trifluoromethyl)phenoxy]-2-nitrobenzamide

5-[2-fluoro-4-(trifluoromethyl)phenoxy]-2-nitrobenzamide (PubChem CID 57174835) has the molecular formula C14H8F4N2O4 and a molecular weight of 344.22 g/mol. Its IUPAC name is 5-[2-fluoro-4-(trifluoromethyl)phenoxy]-2-nitrobenzamide.

Molecular Properties

Compound Name5-[2-fluoro-4-(trifluoromethyl)phenoxy]-2-nitrobenzamide
PubChem CID57174835
Molecular FormulaC14H8F4N2O4
Molecular Weight344.22 g/mol
Exact Mass344.04
IUPAC Name5-[2-fluoro-4-(trifluoromethyl)phenoxy]-2-nitrobenzamide
SMILESNC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H8F4N2O4/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(20(22)23)9(6-8)13(19)21/h1-6H,(H2,19,21)
InChIKeyVXXJXNFYSQTXHH-UHFFFAOYSA-N
XLogP3.64
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 53.64
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

5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarbothioamide;hydrochloride
CID 134122420
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene
CID 14255807
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate
CID 13320757
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-sulfonylbenzamide;methane
CID 87670678
sodium 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyacetate
CID 70597280
2-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 8565508
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl isocyanate
CID 12893309
methyl N-(methylcarbamoyl)-2-nitro-5-[2-nitro-4-(trifluoromethyl)phenoxy]benzenecarboximidate
CID 88666154
3-methylbut-2-en-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 20665939
methyl 5-(2-fluoro-4-nitrophenoxy)-2-nitrobenzoate
CID 133302543

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(trifluoromethyl)phenoxy]-2-nitrobenzamide?
The IUPAC name of 5-[2-fluoro-4-(trifluoromethyl)phenoxy]-2-nitrobenzamide (CID 57174835) is 5-[2-fluoro-4-(trifluoromethyl)phenoxy]-2-nitrobenzamide.
What is the SMILES notation for 5-[2-fluoro-4-(trifluoromethyl)phenoxy]-2-nitrobenzamide?
The canonical SMILES for 5-[2-fluoro-4-(trifluoromethyl)phenoxy]-2-nitrobenzamide is NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2F)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[2-fluoro-4-(trifluoromethyl)phenoxy]-2-nitrobenzamide?
The InChIKey is VXXJXNFYSQTXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F4N2O4/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(20(22)23)9(6-8)13(19)21/h1-6H,(H2,19,21).
What are the key properties of 5-[2-fluoro-4-(trifluoromethyl)phenoxy]-2-nitrobenzamide?
5-[2-fluoro-4-(trifluoromethyl)phenoxy]-2-nitrobenzamide has a molecular weight of 344.22 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(trifluoromethyl)phenoxy]-2-nitrobenzamide is sourced from PubChem (CID 57174835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).