4-(dimethylamino)-3-nitro-N-[4-(2,2,3,3-tetrafluoropropoxy)-3-(trifluoromethyl)phenyl]benzamide

C19H16F7N3O4 — CID 132829252

IUPAC4-(dimethylamino)-3-nitro-N-[4-(2,2,3,3-tetrafluoropropoxy)-3-(trifluoromethyl)phenyl]benzamide
SMILESCN(C)c1ccc(C(=O)Nc2ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H16F7N3O4/c1-28(2)13-5-3-10(7-14(13)29(31)32)16(30)27-11-4-6-15(12(8-11)19(24,25)26)33-9-18(22,23)17(20)21/h3-8,17H,9H2,1-2H3,(H,27,30)
InChIKeyLMZIPABBTKAYSA-UHFFFAOYSA-N
MW483.34 g/mol
LogP5.21
Rot. Bonds8

About 4-(dimethylamino)-3-nitro-N-[4-(2,2,3,3-tetrafluoropropoxy)-3-(trifluoromethyl)phenyl]benzamide

4-(dimethylamino)-3-nitro-N-[4-(2,2,3,3-tetrafluoropropoxy)-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 132829252) has the molecular formula C19H16F7N3O4 and a molecular weight of 483.34 g/mol. Its IUPAC name is 4-(dimethylamino)-3-nitro-N-[4-(2,2,3,3-tetrafluoropropoxy)-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-(dimethylamino)-3-nitro-N-[4-(2,2,3,3-tetrafluoropropoxy)-3-(trifluoromethyl)phenyl]benzamide
PubChem CID132829252
Molecular FormulaC19H16F7N3O4
Molecular Weight483.34 g/mol
Exact Mass483.10
IUPAC Name4-(dimethylamino)-3-nitro-N-[4-(2,2,3,3-tetrafluoropropoxy)-3-(trifluoromethyl)phenyl]benzamide
SMILESCN(C)c1ccc(C(=O)Nc2ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H16F7N3O4/c1-28(2)13-5-3-10(7-14(13)29(31)32)16(30)27-11-4-6-15(12(8-11)19(24,25)26)33-9-18(22,23)17(20)21/h3-8,17H,9H2,1-2H3,(H,27,30)
InChIKeyLMZIPABBTKAYSA-UHFFFAOYSA-N
XLogP5.21
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.34
LogP ≤ 55.21
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-4-(dimethylamino)-3-nitrobenzamide
CID 7900586
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzamide
CID 132827479
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)-3-nitrobenzamide
CID 8702070
4-chloro-N-[5-chloro-2-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-nitrobenzamide
CID 5063007
4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 46560138
methyl 3,4,5-trimethoxy-2-[[3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzoyl]amino]benzoate
CID 132835456
4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 3834916
4-bromo-3,5-dimethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 112807205
3,4-difluoro-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 112807209
[4-[(4-methyl-3-nitrobenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl acetate
CID 67361230
4-(dimethylamino)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 108739278
N-(3,4-difluorophenyl)-4-ethoxy-3-nitrobenzamide
CID 9392336

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-3-nitro-N-[4-(2,2,3,3-tetrafluoropropoxy)-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-(dimethylamino)-3-nitro-N-[4-(2,2,3,3-tetrafluoropropoxy)-3-(trifluoromethyl)phenyl]benzamide (CID 132829252) is 4-(dimethylamino)-3-nitro-N-[4-(2,2,3,3-tetrafluoropropoxy)-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-(dimethylamino)-3-nitro-N-[4-(2,2,3,3-tetrafluoropropoxy)-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-(dimethylamino)-3-nitro-N-[4-(2,2,3,3-tetrafluoropropoxy)-3-(trifluoromethyl)phenyl]benzamide is CN(C)c1ccc(C(=O)Nc2ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(dimethylamino)-3-nitro-N-[4-(2,2,3,3-tetrafluoropropoxy)-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is LMZIPABBTKAYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F7N3O4/c1-28(2)13-5-3-10(7-14(13)29(31)32)16(30)27-11-4-6-15(12(8-11)19(24,25)26)33-9-18(22,23)17(20)21/h3-8,17H,9H2,1-2H3,(H,27,30).
What are the key properties of 4-(dimethylamino)-3-nitro-N-[4-(2,2,3,3-tetrafluoropropoxy)-3-(trifluoromethyl)phenyl]benzamide?
4-(dimethylamino)-3-nitro-N-[4-(2,2,3,3-tetrafluoropropoxy)-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 483.34 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-3-nitro-N-[4-(2,2,3,3-tetrafluoropropoxy)-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 132829252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).