N-(4-acetamidophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide

C17H14F3N3O5 — CID 55752418

IUPACN-(4-acetamidophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
SMILESCC(=O)Nc1ccc(NC(=O)c2cc(OCC(F)(F)F)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H14F3N3O5/c1-10(24)21-11-2-4-12(5-3-11)22-16(25)14-8-13(28-9-17(18,19)20)6-7-15(14)23(26)27/h2-8H,9H2,1H3,(H,21,24)(H,22,25)
InChIKeyJJWAXTTZLAXYKP-UHFFFAOYSA-N
MW397.31 g/mol
LogP3.75
Rot. Bonds6

About N-(4-acetamidophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide

N-(4-acetamidophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 55752418) has the molecular formula C17H14F3N3O5 and a molecular weight of 397.31 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
PubChem CID55752418
Molecular FormulaC17H14F3N3O5
Molecular Weight397.31 g/mol
Exact Mass397.09
IUPAC NameN-(4-acetamidophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
SMILESCC(=O)Nc1ccc(NC(=O)c2cc(OCC(F)(F)F)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H14F3N3O5/c1-10(24)21-11-2-4-12(5-3-11)22-16(25)14-8-13(28-9-17(18,19)20)6-7-15(14)23(26)27/h2-8H,9H2,1H3,(H,21,24)(H,22,25)
InChIKeyJJWAXTTZLAXYKP-UHFFFAOYSA-N
XLogP3.75
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(5-methyl-2-pyridinyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55789778
N-(2-hydroxy-5-methylphenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 60561957
N-[3-(cyclopropanecarbonylamino)phenyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55741479
2-nitro-N-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethoxy)benzamide
CID 60506875
5-methoxy-N-[4-[(5-methoxy-2-nitrobenzoyl)amino]phenyl]-2-nitrobenzamide
CID 131864696
N-(4-fluorophenyl)-5-methoxy-2-nitrobenzamide
CID 47844867
2-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-(2,2,2-trifluoroethoxy)benzamide
CID 55756714
N-(2-anilino-3-methylbutyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55793927
2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoroethoxy)benzohydrazide
CID 55794086
2-nitro-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]-5-(2,2,2-trifluoroethoxy)benzamide
CID 55748340
tert-butyl N-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 69486960
N-[1-(2-methylpropanoyl)piperidin-4-yl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55740151

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of N-(4-acetamidophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide (CID 55752418) is N-(4-acetamidophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide is CC(=O)Nc1ccc(NC(=O)c2cc(OCC(F)(F)F)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is JJWAXTTZLAXYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O5/c1-10(24)21-11-2-4-12(5-3-11)22-16(25)14-8-13(28-9-17(18,19)20)6-7-15(14)23(26)27/h2-8H,9H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N-(4-acetamidophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide?
N-(4-acetamidophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 397.31 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 55752418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).