N-ethyl-N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoroacetamide

C12H13F3N2O3 — CID 91681070

IUPACN-ethyl-N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoroacetamide
SMILESCCc1cc([N+](=O)[O-])ccc1N(CC)C(=O)C(F)(F)F
InChIInChI=1S/C12H13F3N2O3/c1-3-8-7-9(17(19)20)5-6-10(8)16(4-2)11(18)12(13,14)15/h5-7H,3-4H2,1-2H3
InChIKeyVBQOOHCJZWBZFJ-UHFFFAOYSA-N
MW290.24 g/mol
LogP3.07
Rot. Bonds4

About N-ethyl-N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoroacetamide

N-ethyl-N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoroacetamide (PubChem CID 91681070) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is N-ethyl-N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-ethyl-N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoroacetamide
PubChem CID91681070
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC NameN-ethyl-N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoroacetamide
SMILESCCc1cc([N+](=O)[O-])ccc1N(CC)C(=O)C(F)(F)F
InChIInChI=1S/C12H13F3N2O3/c1-3-8-7-9(17(19)20)5-6-10(8)16(4-2)11(18)12(13,14)15/h5-7H,3-4H2,1-2H3
InChIKeyVBQOOHCJZWBZFJ-UHFFFAOYSA-N
XLogP3.07
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 53.07
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-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoro-N-methylacetamide
CID 91681069
2-(chloromethyl)-N,N-diethyl-4-nitroaniline
CID 28964274
N-ethyl-2-fluoro-4-nitro-N-(3,3,3-trifluoropropyl)aniline
CID 133279235
[2-[butyl(ethyl)amino]-5-nitrophenyl]methanol
CID 28963508
N,N-diethyl-2-fluoro-4-nitroaniline
CID 67995604
2-ethyl-4-nitrobenzamide
CID 22004501
methyl 2-(3-nitro-N-(2,2,2-trifluoroacetyl)anilino)acetate
CID 121223954
2-(diethylamino)-N-hydroxy-5-nitrobenzamide
CID 91678196
2-(dimethylamino)-5-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 47099164
[2-[butan-2-yl(ethyl)amino]-5-nitrophenyl]methanol
CID 43274743
2-(chloromethyl)-N-methyl-4-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 60891005
[2-(dipropylamino)-5-nitrophenyl]methanol
CID 28963458

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-ethyl-N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoroacetamide (CID 91681070) is N-ethyl-N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-ethyl-N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-ethyl-N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoroacetamide is CCc1cc([N+](=O)[O-])ccc1N(CC)C(=O)C(F)(F)F.
What is the InChIKey of N-ethyl-N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoroacetamide?
The InChIKey is VBQOOHCJZWBZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c1-3-8-7-9(17(19)20)5-6-10(8)16(4-2)11(18)12(13,14)15/h5-7H,3-4H2,1-2H3.
What are the key properties of N-ethyl-N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoroacetamide?
N-ethyl-N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoroacetamide has a molecular weight of 290.24 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 91681070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).