2-[ethyl(2,2,2-trifluoroethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone

C10H12F3N3O3 — CID 55010308

IUPAC2-[ethyl(2,2,2-trifluoroethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESCCN(CC(=O)c1cc([N+](=O)[O-])c[nH]1)CC(F)(F)F
InChIInChI=1S/C10H12F3N3O3/c1-2-15(6-10(11,12)13)5-9(17)8-3-7(4-14-8)16(18)19/h3-4,14H,2,5-6H2,1H3
InChIKeyMTFNYQYLXOURCS-UHFFFAOYSA-N
MW279.22 g/mol
LogP1.99
Rot. Bonds6

About 2-[ethyl(2,2,2-trifluoroethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone

2-[ethyl(2,2,2-trifluoroethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone (PubChem CID 55010308) has the molecular formula C10H12F3N3O3 and a molecular weight of 279.22 g/mol. Its IUPAC name is 2-[ethyl(2,2,2-trifluoroethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-[ethyl(2,2,2-trifluoroethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
PubChem CID55010308
Molecular FormulaC10H12F3N3O3
Molecular Weight279.22 g/mol
Exact Mass279.08
IUPAC Name2-[ethyl(2,2,2-trifluoroethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESCCN(CC(=O)c1cc([N+](=O)[O-])c[nH]1)CC(F)(F)F
InChIInChI=1S/C10H12F3N3O3/c1-2-15(6-10(11,12)13)5-9(17)8-3-7(4-14-8)16(18)19/h3-4,14H,2,5-6H2,1H3
InChIKeyMTFNYQYLXOURCS-UHFFFAOYSA-N
XLogP1.99
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[ethyl(2,2,2-trifluoroethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-[ethyl(2,2,2-trifluoroethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone (CID 55010308) is 2-[ethyl(2,2,2-trifluoroethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-[ethyl(2,2,2-trifluoroethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-[ethyl(2,2,2-trifluoroethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone is CCN(CC(=O)c1cc([N+](=O)[O-])c[nH]1)CC(F)(F)F.
What is the InChIKey of 2-[ethyl(2,2,2-trifluoroethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The InChIKey is MTFNYQYLXOURCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3/c1-2-15(6-10(11,12)13)5-9(17)8-3-7(4-14-8)16(18)19/h3-4,14H,2,5-6H2,1H3.
What are the key properties of 2-[ethyl(2,2,2-trifluoroethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
2-[ethyl(2,2,2-trifluoroethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone has a molecular weight of 279.22 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(2,2,2-trifluoroethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 55010308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).