N-(5-chloro-2-methyl-4-nitrophenyl)-2,2,2-trifluoroacetamide

C9H6ClF3N2O3 — CID 17334923

IUPACN-(5-chloro-2-methyl-4-nitrophenyl)-2,2,2-trifluoroacetamide
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NC(=O)C(F)(F)F
InChIInChI=1S/C9H6ClF3N2O3/c1-4-2-7(15(17)18)5(10)3-6(4)14-8(16)9(11,12)13/h2-3H,1H3,(H,14,16)
InChIKeyNAEHPFAZYLCMBU-UHFFFAOYSA-N
MW282.61 g/mol
LogP3.06
Rot. Bonds2

About N-(5-chloro-2-methyl-4-nitrophenyl)-2,2,2-trifluoroacetamide

N-(5-chloro-2-methyl-4-nitrophenyl)-2,2,2-trifluoroacetamide (PubChem CID 17334923) has the molecular formula C9H6ClF3N2O3 and a molecular weight of 282.61 g/mol. Its IUPAC name is N-(5-chloro-2-methyl-4-nitrophenyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methyl-4-nitrophenyl)-2,2,2-trifluoroacetamide
PubChem CID17334923
Molecular FormulaC9H6ClF3N2O3
Molecular Weight282.61 g/mol
Exact Mass282.00
IUPAC NameN-(5-chloro-2-methyl-4-nitrophenyl)-2,2,2-trifluoroacetamide
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NC(=O)C(F)(F)F
InChIInChI=1S/C9H6ClF3N2O3/c1-4-2-7(15(17)18)5(10)3-6(4)14-8(16)9(11,12)13/h2-3H,1H3,(H,14,16)
InChIKeyNAEHPFAZYLCMBU-UHFFFAOYSA-N
XLogP3.06
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.61
LogP ≤ 53.06
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-(4,5-dichloro-2-methylphenyl)-2,2,2-trifluoroacetamide
CID 145284883
N-(5-chloro-4-fluoro-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 2779513
2-(tert-butylamino)-N-(5-chloro-2-methyl-4-nitrophenyl)acetamide
CID 104668148
(E)-4-(5-chloro-2-methyl-4-nitroanilino)-4-oxobut-2-enoic acid
CID 104667808
N-(5-chloro-2-methyl-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 104668375
N-(5-chloro-2-methyl-4-nitrophenyl)-4-iodobenzamide
CID 104668259
3-chloro-N-(5-chloro-2-methyl-4-nitrophenyl)-4-methylbenzamide
CID 17102161
N-(5-chloro-2-methyl-4-nitrophenyl)-2,4-dimethylbenzamide
CID 3683466
N-(5-chloro-2-methyl-4-nitrophenyl)hexanamide
CID 17102172
3-amino-N-(5-chloro-2-methyl-4-nitrophenyl)-2-methylpropanamide
CID 113439011
3-(5-chloro-2-methyl-4-nitroanilino)-N,2,2-trimethylpropanamide
CID 106278223
5-bromo-N-(5-chloro-2-methyl-4-nitrophenyl)furan-2-carboxamide
CID 2909842

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methyl-4-nitrophenyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(5-chloro-2-methyl-4-nitrophenyl)-2,2,2-trifluoroacetamide (CID 17334923) is N-(5-chloro-2-methyl-4-nitrophenyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(5-chloro-2-methyl-4-nitrophenyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(5-chloro-2-methyl-4-nitrophenyl)-2,2,2-trifluoroacetamide is Cc1cc([N+](=O)[O-])c(Cl)cc1NC(=O)C(F)(F)F.
What is the InChIKey of N-(5-chloro-2-methyl-4-nitrophenyl)-2,2,2-trifluoroacetamide?
The InChIKey is NAEHPFAZYLCMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3N2O3/c1-4-2-7(15(17)18)5(10)3-6(4)14-8(16)9(11,12)13/h2-3H,1H3,(H,14,16).
What are the key properties of N-(5-chloro-2-methyl-4-nitrophenyl)-2,2,2-trifluoroacetamide?
N-(5-chloro-2-methyl-4-nitrophenyl)-2,2,2-trifluoroacetamide has a molecular weight of 282.61 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methyl-4-nitrophenyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 17334923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).