4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide

C10H9F3N2O3 — CID 18105512

IUPAC4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1ccc(C(=O)NCC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9F3N2O3/c1-6-2-3-7(4-8(6)15(17)18)9(16)14-5-10(11,12)13/h2-4H,5H2,1H3,(H,14,16)
InChIKeyJFQUFZGNRWXFFF-UHFFFAOYSA-N
MW262.19 g/mol
LogP2.20
Rot. Bonds3

About 4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide

4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 18105512) has the molecular formula C10H9F3N2O3 and a molecular weight of 262.19 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID18105512
Molecular FormulaC10H9F3N2O3
Molecular Weight262.19 g/mol
Exact Mass262.06
IUPAC Name4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1ccc(C(=O)NCC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9F3N2O3/c1-6-2-3-7(4-8(6)15(17)18)9(16)14-5-10(11,12)13/h2-4H,5H2,1H3,(H,14,16)
InChIKeyJFQUFZGNRWXFFF-UHFFFAOYSA-N
XLogP2.20
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-(2,3-dihydroxy-2-methylpropyl)-4-methyl-3-nitrobenzamide
CID 66171481
N-(4-hydroxy-2,2-dimethylbutyl)-4-methyl-3-nitrobenzamide
CID 103772472
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
CID 3422808
N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide
CID 30595645
N-(3-chloropropyl)-4-methyl-3-nitrobenzamide
CID 3422807
N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide
CID 878179
N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-4-nitrobenzamide
CID 104862723
4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 2671607
N-(3-hydroxy-4,4-dimethylpentyl)-4-methyl-3-nitrobenzamide
CID 90523386
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-methyl-3-nitrobenzoate
CID 8887025
4-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-3-nitrobenzamide
CID 113293753

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide (CID 18105512) is 4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide is Cc1ccc(C(=O)NCC(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is JFQUFZGNRWXFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O3/c1-6-2-3-7(4-8(6)15(17)18)9(16)14-5-10(11,12)13/h2-4H,5H2,1H3,(H,14,16).
What are the key properties of 4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide?
4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 262.19 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 18105512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).