N-(2-anilino-3-methylbutyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide

C20H22F3N3O4 — CID 55793927

IUPACN-(2-anilino-3-methylbutyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
SMILESCC(C)C(CNC(=O)c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-])Nc1ccccc1
InChIInChI=1S/C20H22F3N3O4/c1-13(2)17(25-14-6-4-3-5-7-14)11-24-19(27)16-10-15(30-12-20(21,22)23)8-9-18(16)26(28)29/h3-10,13,17,25H,11-12H2,1-2H3,(H,24,27)
InChIKeyGPYKNRWNKCWWDU-UHFFFAOYSA-N
MW425.41 g/mol
LogP4.40
Rot. Bonds9

About N-(2-anilino-3-methylbutyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide

N-(2-anilino-3-methylbutyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 55793927) has the molecular formula C20H22F3N3O4 and a molecular weight of 425.41 g/mol. Its IUPAC name is N-(2-anilino-3-methylbutyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound NameN-(2-anilino-3-methylbutyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
PubChem CID55793927
Molecular FormulaC20H22F3N3O4
Molecular Weight425.41 g/mol
Exact Mass425.16
IUPAC NameN-(2-anilino-3-methylbutyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
SMILESCC(C)C(CNC(=O)c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-])Nc1ccccc1
InChIInChI=1S/C20H22F3N3O4/c1-13(2)17(25-14-6-4-3-5-7-14)11-24-19(27)16-10-15(30-12-20(21,22)23)8-9-18(16)26(28)29/h3-10,13,17,25H,11-12H2,1-2H3,(H,24,27)
InChIKeyGPYKNRWNKCWWDU-UHFFFAOYSA-N
XLogP4.40
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 54.40
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

2-nitro-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]-5-(2,2,2-trifluoroethoxy)benzamide
CID 55748340
N-(4-acetamidophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55752418
N-[1-(1-benzofuran-2-yl)ethyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55739206
N-[3-(cyclopropanecarbonylamino)phenyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55741479
N-[4-(4-benzylpiperazin-1-yl)butyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55933534
2-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-5-(2,2,2-trifluoroethoxy)benzamide
CID 55756714
2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoroethoxy)benzohydrazide
CID 55794086
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-[1-(2-methylpropanoyl)piperidin-4-yl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55740151
2-nitro-N-(1H-1,2,4-triazol-5-yl)-5-(2,2,2-trifluoroethoxy)benzamide
CID 60506875
[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 47039257

Frequently Asked Questions

What is the IUPAC name of N-(2-anilino-3-methylbutyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of N-(2-anilino-3-methylbutyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide (CID 55793927) is N-(2-anilino-3-methylbutyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for N-(2-anilino-3-methylbutyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for N-(2-anilino-3-methylbutyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide is CC(C)C(CNC(=O)c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-])Nc1ccccc1.
What is the InChIKey of N-(2-anilino-3-methylbutyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is GPYKNRWNKCWWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O4/c1-13(2)17(25-14-6-4-3-5-7-14)11-24-19(27)16-10-15(30-12-20(21,22)23)8-9-18(16)26(28)29/h3-10,13,17,25H,11-12H2,1-2H3,(H,24,27).
What are the key properties of N-(2-anilino-3-methylbutyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide?
N-(2-anilino-3-methylbutyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 425.41 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-anilino-3-methylbutyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 55793927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).