2-(dimethylamino)-5-nitro-N-(2,2,2-trifluoroethyl)benzamide

C11H12F3N3O3 — CID 47099164

IUPAC2-(dimethylamino)-5-nitro-N-(2,2,2-trifluoroethyl)benzamide
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)NCC(F)(F)F
InChIInChI=1S/C11H12F3N3O3/c1-16(2)9-4-3-7(17(19)20)5-8(9)10(18)15-6-11(12,13)14/h3-5H,6H2,1-2H3,(H,15,18)
InChIKeyPXTISEDPSCYISQ-UHFFFAOYSA-N
MW291.23 g/mol
LogP1.95
Rot. Bonds4

About 2-(dimethylamino)-5-nitro-N-(2,2,2-trifluoroethyl)benzamide

2-(dimethylamino)-5-nitro-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 47099164) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is 2-(dimethylamino)-5-nitro-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name2-(dimethylamino)-5-nitro-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID47099164
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC Name2-(dimethylamino)-5-nitro-N-(2,2,2-trifluoroethyl)benzamide
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)NCC(F)(F)F
InChIInChI=1S/C11H12F3N3O3/c1-16(2)9-4-3-7(17(19)20)5-8(9)10(18)15-6-11(12,13)14/h3-5H,6H2,1-2H3,(H,15,18)
InChIKeyPXTISEDPSCYISQ-UHFFFAOYSA-N
XLogP1.95
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

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CID 111520203
2-(dimethylamino)-N-(2-methoxyethyl)-5-nitrobenzamide
CID 29198574
2-(dimethylamino)-5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9277234
2-bromo-4-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 155490129
2-(dimethylamino)-N-[2-(2-fluorophenyl)ethyl]-5-nitrobenzamide
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2-(dimethylamino)-N-[(3-fluoro-4-methylphenyl)methyl]-5-nitrobenzamide
CID 34487244
2-(dimethylamino)-N-(furan-2-ylmethyl)-5-nitrobenzamide
CID 9034384
2-(dimethylamino)-N-[(4-methylsulfonylphenyl)methyl]-5-nitrobenzamide
CID 60553619
2-(dimethylamino)-5-nitro-N-(2-phenylpropyl)benzamide
CID 42997705
2-(dimethylamino)-N-[2-[(4-methoxybenzoyl)amino]ethyl]-5-nitrobenzamide
CID 55878556
2-(dimethylamino)-5-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 9206110
2-(dimethylamino)-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide
CID 9308313

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-5-nitro-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 2-(dimethylamino)-5-nitro-N-(2,2,2-trifluoroethyl)benzamide (CID 47099164) is 2-(dimethylamino)-5-nitro-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 2-(dimethylamino)-5-nitro-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 2-(dimethylamino)-5-nitro-N-(2,2,2-trifluoroethyl)benzamide is CN(C)c1ccc([N+](=O)[O-])cc1C(=O)NCC(F)(F)F.
What is the InChIKey of 2-(dimethylamino)-5-nitro-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is PXTISEDPSCYISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3/c1-16(2)9-4-3-7(17(19)20)5-8(9)10(18)15-6-11(12,13)14/h3-5H,6H2,1-2H3,(H,15,18).
What are the key properties of 2-(dimethylamino)-5-nitro-N-(2,2,2-trifluoroethyl)benzamide?
2-(dimethylamino)-5-nitro-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 291.23 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-5-nitro-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 47099164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).