N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoro-N-methylacetamide

C11H11F3N2O3 — CID 91681069

IUPACN-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoro-N-methylacetamide
SMILESCCc1cc([N+](=O)[O-])ccc1N(C)C(=O)C(F)(F)F
InChIInChI=1S/C11H11F3N2O3/c1-3-7-6-8(16(18)19)4-5-9(7)15(2)10(17)11(12,13)14/h4-6H,3H2,1-2H3
InChIKeyASJHCWORXHGOEY-UHFFFAOYSA-N
MW276.21 g/mol
LogP2.68
Rot. Bonds3

About N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoro-N-methylacetamide

N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoro-N-methylacetamide (PubChem CID 91681069) has the molecular formula C11H11F3N2O3 and a molecular weight of 276.21 g/mol. Its IUPAC name is N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound NameN-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoro-N-methylacetamide
PubChem CID91681069
Molecular FormulaC11H11F3N2O3
Molecular Weight276.21 g/mol
Exact Mass276.07
IUPAC NameN-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoro-N-methylacetamide
SMILESCCc1cc([N+](=O)[O-])ccc1N(C)C(=O)C(F)(F)F
InChIInChI=1S/C11H11F3N2O3/c1-3-7-6-8(16(18)19)4-5-9(7)15(2)10(17)11(12,13)14/h4-6H,3H2,1-2H3
InChIKeyASJHCWORXHGOEY-UHFFFAOYSA-N
XLogP2.68
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 52.68
H-Bond Donors ≤ 50
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-ethyl-N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoroacetamide
CID 91681070
(2,4-dinitrophenyl)-methylcarbamic acid
CID 163792600
2-(chloromethyl)-N-methyl-4-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 60891005
2-[(dimethylamino)methyl]-N,N-dimethyl-4-nitroaniline
CID 69081137
2-[2-[ethyl(methyl)amino]-5-nitrophenyl]acetaldehyde
CID 143412707
2-ethyl-4-nitrobenzamide
CID 22004501
2-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanoic acid
CID 62819258
N-(2-chloro-5-nitrophenyl)-4,4,4-trifluoro-N,3-dimethylbutanamide
CID 165144583
2-(dimethylamino)-5-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 47099164
2-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline
CID 63967062
[2-[butan-2-yl(ethyl)amino]-5-nitrophenyl]methanol
CID 43274743
3-(2-ethyl-4-nitrophenyl)-2-hydroxypropanoic acid
CID 91138136

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoro-N-methylacetamide?
The IUPAC name of N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoro-N-methylacetamide (CID 91681069) is N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoro-N-methylacetamide.
What is the SMILES notation for N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoro-N-methylacetamide?
The canonical SMILES for N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoro-N-methylacetamide is CCc1cc([N+](=O)[O-])ccc1N(C)C(=O)C(F)(F)F.
What is the InChIKey of N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoro-N-methylacetamide?
The InChIKey is ASJHCWORXHGOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O3/c1-3-7-6-8(16(18)19)4-5-9(7)15(2)10(17)11(12,13)14/h4-6H,3H2,1-2H3.
What are the key properties of N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoro-N-methylacetamide?
N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 276.21 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 91681069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).