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

C10H8ClF3N2O3 — CID 21189974

IUPACN-(5-chloro-4-ethyl-2-nitrophenyl)-2,2,2-trifluoroacetamide
SMILESCCc1cc([N+](=O)[O-])c(NC(=O)C(F)(F)F)cc1Cl
InChIInChI=1S/C10H8ClF3N2O3/c1-2-5-3-8(16(18)19)7(4-6(5)11)15-9(17)10(12,13)14/h3-4H,2H2,1H3,(H,15,17)
InChIKeyKAIVJKBRDRFSCC-UHFFFAOYSA-N
MW296.63 g/mol
LogP3.31
Rot. Bonds3

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

N-(5-chloro-4-ethyl-2-nitrophenyl)-2,2,2-trifluoroacetamide (PubChem CID 21189974) has the molecular formula C10H8ClF3N2O3 and a molecular weight of 296.63 g/mol. Its IUPAC name is N-(5-chloro-4-ethyl-2-nitrophenyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(5-chloro-4-ethyl-2-nitrophenyl)-2,2,2-trifluoroacetamide
PubChem CID21189974
Molecular FormulaC10H8ClF3N2O3
Molecular Weight296.63 g/mol
Exact Mass296.02
IUPAC NameN-(5-chloro-4-ethyl-2-nitrophenyl)-2,2,2-trifluoroacetamide
SMILESCCc1cc([N+](=O)[O-])c(NC(=O)C(F)(F)F)cc1Cl
InChIInChI=1S/C10H8ClF3N2O3/c1-2-5-3-8(16(18)19)7(4-6(5)11)15-9(17)10(12,13)14/h3-4H,2H2,1H3,(H,15,17)
InChIKeyKAIVJKBRDRFSCC-UHFFFAOYSA-N
XLogP3.31
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.63
LogP ≤ 53.31
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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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-ethyl-2-nitrophenyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(5-chloro-4-ethyl-2-nitrophenyl)-2,2,2-trifluoroacetamide (CID 21189974) is N-(5-chloro-4-ethyl-2-nitrophenyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(5-chloro-4-ethyl-2-nitrophenyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(5-chloro-4-ethyl-2-nitrophenyl)-2,2,2-trifluoroacetamide is CCc1cc([N+](=O)[O-])c(NC(=O)C(F)(F)F)cc1Cl.
What is the InChIKey of N-(5-chloro-4-ethyl-2-nitrophenyl)-2,2,2-trifluoroacetamide?
The InChIKey is KAIVJKBRDRFSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3N2O3/c1-2-5-3-8(16(18)19)7(4-6(5)11)15-9(17)10(12,13)14/h3-4H,2H2,1H3,(H,15,17).
What are the key properties of N-(5-chloro-4-ethyl-2-nitrophenyl)-2,2,2-trifluoroacetamide?
N-(5-chloro-4-ethyl-2-nitrophenyl)-2,2,2-trifluoroacetamide has a molecular weight of 296.63 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-ethyl-2-nitrophenyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 21189974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).