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

C9H10F3N3O3 — CID 60891968

IUPAC2-[methyl(2,2,2-trifluoroethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESCN(CC(=O)c1cc([N+](=O)[O-])c[nH]1)CC(F)(F)F
InChIInChI=1S/C9H10F3N3O3/c1-14(5-9(10,11)12)4-8(16)7-2-6(3-13-7)15(17)18/h2-3,13H,4-5H2,1H3
InChIKeyQRHHGIMWALRLDP-UHFFFAOYSA-N
MW265.19 g/mol
LogP1.60
Rot. Bonds5

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

2-[methyl(2,2,2-trifluoroethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone (PubChem CID 60891968) has the molecular formula C9H10F3N3O3 and a molecular weight of 265.19 g/mol. Its IUPAC name is 2-[methyl(2,2,2-trifluoroethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-[methyl(2,2,2-trifluoroethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
PubChem CID60891968
Molecular FormulaC9H10F3N3O3
Molecular Weight265.19 g/mol
Exact Mass265.07
IUPAC Name2-[methyl(2,2,2-trifluoroethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESCN(CC(=O)c1cc([N+](=O)[O-])c[nH]1)CC(F)(F)F
InChIInChI=1S/C9H10F3N3O3/c1-14(5-9(10,11)12)4-8(16)7-2-6(3-13-7)15(17)18/h2-3,13H,4-5H2,1H3
InChIKeyQRHHGIMWALRLDP-UHFFFAOYSA-N
XLogP1.60
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 51.60
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-[methyl(2,2,2-trifluoroethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-[methyl(2,2,2-trifluoroethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone (CID 60891968) is 2-[methyl(2,2,2-trifluoroethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-[methyl(2,2,2-trifluoroethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-[methyl(2,2,2-trifluoroethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone is CN(CC(=O)c1cc([N+](=O)[O-])c[nH]1)CC(F)(F)F.
What is the InChIKey of 2-[methyl(2,2,2-trifluoroethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The InChIKey is QRHHGIMWALRLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O3/c1-14(5-9(10,11)12)4-8(16)7-2-6(3-13-7)15(17)18/h2-3,13H,4-5H2,1H3.
What are the key properties of 2-[methyl(2,2,2-trifluoroethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
2-[methyl(2,2,2-trifluoroethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone has a molecular weight of 265.19 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2,2,2-trifluoroethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 60891968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).