N-[1-(3-acetamidophenoxy)-2,2,2-trichloroethyl]-2-nitrobenzamide

C17H14Cl3N3O5 — CID 3093435

IUPACN-[1-(3-acetamidophenoxy)-2,2,2-trichloroethyl]-2-nitrobenzamide
SMILESCC(=O)Nc1cccc(OC(NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)c1
InChIInChI=1S/C17H14Cl3N3O5/c1-10(24)21-11-5-4-6-12(9-11)28-16(17(18,19)20)22-15(25)13-7-2-3-8-14(13)23(26)27/h2-9,16H,1H3,(H,21,24)(H,22,25)
InChIKeyMGDAISXMRDTJAE-UHFFFAOYSA-N
MW446.67 g/mol
LogP4.06
Rot. Bonds6

About N-[1-(3-acetamidophenoxy)-2,2,2-trichloroethyl]-2-nitrobenzamide

N-[1-(3-acetamidophenoxy)-2,2,2-trichloroethyl]-2-nitrobenzamide (PubChem CID 3093435) has the molecular formula C17H14Cl3N3O5 and a molecular weight of 446.67 g/mol. Its IUPAC name is N-[1-(3-acetamidophenoxy)-2,2,2-trichloroethyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(3-acetamidophenoxy)-2,2,2-trichloroethyl]-2-nitrobenzamide
PubChem CID3093435
Molecular FormulaC17H14Cl3N3O5
Molecular Weight446.67 g/mol
Exact Mass445.00
IUPAC NameN-[1-(3-acetamidophenoxy)-2,2,2-trichloroethyl]-2-nitrobenzamide
SMILESCC(=O)Nc1cccc(OC(NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)c1
InChIInChI=1S/C17H14Cl3N3O5/c1-10(24)21-11-5-4-6-12(9-11)28-16(17(18,19)20)22-15(25)13-7-2-3-8-14(13)23(26)27/h2-9,16H,1H3,(H,21,24)(H,22,25)
InChIKeyMGDAISXMRDTJAE-UHFFFAOYSA-N
XLogP4.06
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.67
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-nitro-N-[(1R)-2,2,2-trichloro-1-phenoxyethyl]benzamide
CID 7036244
2-nitro-N-(3-propan-2-yloxyphenyl)benzamide
CID 17154668
N-[3-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-2-nitrobenzamide
CID 19645011
2-nitro-N-[3-[(2-nitrobenzoyl)amino]phenyl]benzamide
CID 4524835
[2-(3-acetamidoanilino)-2-oxoethyl] 2-nitrobenzoate
CID 7864342
2-nitro-N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]benzamide
CID 1380050
2-nitro-N-(3-phenylmethoxyphenyl)benzamide
CID 17085980
3-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 2829906
N-[3-(1-nitroethoxy)phenyl]acetamide
CID 70578301
N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17079846
2-nitro-N-[3-(2-phenylethoxy)phenyl]benzamide
CID 17142104
2-chloro-N-(2,2,2-trichloro-1-phenoxyethyl)benzamide
CID 4117708

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-acetamidophenoxy)-2,2,2-trichloroethyl]-2-nitrobenzamide?
The IUPAC name of N-[1-(3-acetamidophenoxy)-2,2,2-trichloroethyl]-2-nitrobenzamide (CID 3093435) is N-[1-(3-acetamidophenoxy)-2,2,2-trichloroethyl]-2-nitrobenzamide.
What is the SMILES notation for N-[1-(3-acetamidophenoxy)-2,2,2-trichloroethyl]-2-nitrobenzamide?
The canonical SMILES for N-[1-(3-acetamidophenoxy)-2,2,2-trichloroethyl]-2-nitrobenzamide is CC(=O)Nc1cccc(OC(NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)c1.
What is the InChIKey of N-[1-(3-acetamidophenoxy)-2,2,2-trichloroethyl]-2-nitrobenzamide?
The InChIKey is MGDAISXMRDTJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3N3O5/c1-10(24)21-11-5-4-6-12(9-11)28-16(17(18,19)20)22-15(25)13-7-2-3-8-14(13)23(26)27/h2-9,16H,1H3,(H,21,24)(H,22,25).
What are the key properties of N-[1-(3-acetamidophenoxy)-2,2,2-trichloroethyl]-2-nitrobenzamide?
N-[1-(3-acetamidophenoxy)-2,2,2-trichloroethyl]-2-nitrobenzamide has a molecular weight of 446.67 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-acetamidophenoxy)-2,2,2-trichloroethyl]-2-nitrobenzamide is sourced from PubChem (CID 3093435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).