2,2,2-trifluoro-N-(4-fluoro-2,5-dinitrophenyl)-N-propylacetamide

C11H9F4N3O5 — CID 86695968

IUPAC2,2,2-trifluoro-N-(4-fluoro-2,5-dinitrophenyl)-N-propylacetamide
SMILESCCCN(C(=O)C(F)(F)F)c1cc([N+](=O)[O-])c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9F4N3O5/c1-2-3-16(10(19)11(13,14)15)8-5-7(17(20)21)6(12)4-9(8)18(22)23/h4-5H,2-3H2,1H3
InChIKeyHDRSBNDWXHUANQ-UHFFFAOYSA-N
MW339.20 g/mol
LogP2.95
Rot. Bonds5

About 2,2,2-trifluoro-N-(4-fluoro-2,5-dinitrophenyl)-N-propylacetamide

2,2,2-trifluoro-N-(4-fluoro-2,5-dinitrophenyl)-N-propylacetamide (PubChem CID 86695968) has the molecular formula C11H9F4N3O5 and a molecular weight of 339.20 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(4-fluoro-2,5-dinitrophenyl)-N-propylacetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(4-fluoro-2,5-dinitrophenyl)-N-propylacetamide
PubChem CID86695968
Molecular FormulaC11H9F4N3O5
Molecular Weight339.20 g/mol
Exact Mass339.05
IUPAC Name2,2,2-trifluoro-N-(4-fluoro-2,5-dinitrophenyl)-N-propylacetamide
SMILESCCCN(C(=O)C(F)(F)F)c1cc([N+](=O)[O-])c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9F4N3O5/c1-2-3-16(10(19)11(13,14)15)8-5-7(17(20)21)6(12)4-9(8)18(22)23/h4-5H,2-3H2,1H3
InChIKeyHDRSBNDWXHUANQ-UHFFFAOYSA-N
XLogP2.95
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2,2,2-trifluoro-N-(4-fluoro-2,5-dinitrophenyl)-N-propylacetamide?
The IUPAC name of 2,2,2-trifluoro-N-(4-fluoro-2,5-dinitrophenyl)-N-propylacetamide (CID 86695968) is 2,2,2-trifluoro-N-(4-fluoro-2,5-dinitrophenyl)-N-propylacetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(4-fluoro-2,5-dinitrophenyl)-N-propylacetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(4-fluoro-2,5-dinitrophenyl)-N-propylacetamide is CCCN(C(=O)C(F)(F)F)c1cc([N+](=O)[O-])c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2,2,2-trifluoro-N-(4-fluoro-2,5-dinitrophenyl)-N-propylacetamide?
The InChIKey is HDRSBNDWXHUANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4N3O5/c1-2-3-16(10(19)11(13,14)15)8-5-7(17(20)21)6(12)4-9(8)18(22)23/h4-5H,2-3H2,1H3.
What are the key properties of 2,2,2-trifluoro-N-(4-fluoro-2,5-dinitrophenyl)-N-propylacetamide?
2,2,2-trifluoro-N-(4-fluoro-2,5-dinitrophenyl)-N-propylacetamide has a molecular weight of 339.20 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(4-fluoro-2,5-dinitrophenyl)-N-propylacetamide is sourced from PubChem (CID 86695968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).