N-[2-(dimethylamino)-2-phenylethyl]-2,3,4-trifluoro-5-nitrobenzamide

C17H16F3N3O3 — CID 110312851

IUPACN-[2-(dimethylamino)-2-phenylethyl]-2,3,4-trifluoro-5-nitrobenzamide
SMILESCN(C)C(CNC(=O)c1cc([N+](=O)[O-])c(F)c(F)c1F)c1ccccc1
InChIInChI=1S/C17H16F3N3O3/c1-22(2)13(10-6-4-3-5-7-10)9-21-17(24)11-8-12(23(25)26)15(19)16(20)14(11)18/h3-8,13H,9H2,1-2H3,(H,21,24)
InChIKeyXWOXWGJXYUDENW-UHFFFAOYSA-N
MW367.33 g/mol
LogP3.04
Rot. Bonds6

About N-[2-(dimethylamino)-2-phenylethyl]-2,3,4-trifluoro-5-nitrobenzamide

N-[2-(dimethylamino)-2-phenylethyl]-2,3,4-trifluoro-5-nitrobenzamide (PubChem CID 110312851) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-phenylethyl]-2,3,4-trifluoro-5-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-phenylethyl]-2,3,4-trifluoro-5-nitrobenzamide
PubChem CID110312851
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC NameN-[2-(dimethylamino)-2-phenylethyl]-2,3,4-trifluoro-5-nitrobenzamide
SMILESCN(C)C(CNC(=O)c1cc([N+](=O)[O-])c(F)c(F)c1F)c1ccccc1
InChIInChI=1S/C17H16F3N3O3/c1-22(2)13(10-6-4-3-5-7-10)9-21-17(24)11-8-12(23(25)26)15(19)16(20)14(11)18/h3-8,13H,9H2,1-2H3,(H,21,24)
InChIKeyXWOXWGJXYUDENW-UHFFFAOYSA-N
XLogP3.04
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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

2,3,4-trifluoro-5-nitro-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide
CID 110312897
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 41453308
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-methyl-2-nitrobenzamide
CID 27229559
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-2-(2-nitrophenyl)acetamide
CID 27230247
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-nitrobenzamide
CID 51186743
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3,5-difluorobenzamide
CID 7897282
4-(cyclopropylamino)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-nitrobenzamide
CID 25414595
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methylsulfanyl-2-nitrobenzamide
CID 51305456
N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-methyl-4-nitrobenzamide
CID 41453630
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide
CID 78778000
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 78799511
N-[2-(diethylamino)-2-phenylethyl]-3-hydroxy-4-nitrobenzamide
CID 18167201

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-phenylethyl]-2,3,4-trifluoro-5-nitrobenzamide?
The IUPAC name of N-[2-(dimethylamino)-2-phenylethyl]-2,3,4-trifluoro-5-nitrobenzamide (CID 110312851) is N-[2-(dimethylamino)-2-phenylethyl]-2,3,4-trifluoro-5-nitrobenzamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-phenylethyl]-2,3,4-trifluoro-5-nitrobenzamide?
The canonical SMILES for N-[2-(dimethylamino)-2-phenylethyl]-2,3,4-trifluoro-5-nitrobenzamide is CN(C)C(CNC(=O)c1cc([N+](=O)[O-])c(F)c(F)c1F)c1ccccc1.
What is the InChIKey of N-[2-(dimethylamino)-2-phenylethyl]-2,3,4-trifluoro-5-nitrobenzamide?
The InChIKey is XWOXWGJXYUDENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c1-22(2)13(10-6-4-3-5-7-10)9-21-17(24)11-8-12(23(25)26)15(19)16(20)14(11)18/h3-8,13H,9H2,1-2H3,(H,21,24).
What are the key properties of N-[2-(dimethylamino)-2-phenylethyl]-2,3,4-trifluoro-5-nitrobenzamide?
N-[2-(dimethylamino)-2-phenylethyl]-2,3,4-trifluoro-5-nitrobenzamide has a molecular weight of 367.33 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-phenylethyl]-2,3,4-trifluoro-5-nitrobenzamide is sourced from PubChem (CID 110312851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).