4-iodo-2-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline

C10H10F3IN2O3 — CID 60971159

IUPAC4-iodo-2-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
SMILESO=[N+]([O-])c1cc(I)ccc1NCCOCC(F)(F)F
InChIInChI=1S/C10H10F3IN2O3/c11-10(12,13)6-19-4-3-15-8-2-1-7(14)5-9(8)16(17)18/h1-2,5,15H,3-4,6H2
InChIKeyRKALUFHJYPUMHA-UHFFFAOYSA-N
MW390.10 g/mol
LogP3.19
Rot. Bonds6

About 4-iodo-2-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline

4-iodo-2-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline (PubChem CID 60971159) has the molecular formula C10H10F3IN2O3 and a molecular weight of 390.10 g/mol. Its IUPAC name is 4-iodo-2-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline.

Molecular Properties

Compound Name4-iodo-2-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
PubChem CID60971159
Molecular FormulaC10H10F3IN2O3
Molecular Weight390.10 g/mol
Exact Mass389.97
IUPAC Name4-iodo-2-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
SMILESO=[N+]([O-])c1cc(I)ccc1NCCOCC(F)(F)F
InChIInChI=1S/C10H10F3IN2O3/c11-10(12,13)6-19-4-3-15-8-2-1-7(14)5-9(8)16(17)18/h1-2,5,15H,3-4,6H2
InChIKeyRKALUFHJYPUMHA-UHFFFAOYSA-N
XLogP3.19
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.10
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-iodo-2-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-iodo-N-(3-methoxypropyl)-2-nitroaniline
CID 60767123
4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide
CID 82991923
4-iodo-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 66064095
N'-(4-iodo-2-nitrophenyl)-N-(2-methoxyethyl)ethane-1,2-diamine
CID 83029878
5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid
CID 60731028
N-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66082684
2-(4-iodo-2-nitroanilino)-N-methylethanesulfonamide
CID 114175339
3-(4-iodo-2-nitroanilino)propyl acetate
CID 126688448
2-(4-iodo-2-nitroanilino)ethanesulfonamide
CID 66066455
1-(4-iodo-2-nitroanilino)pentan-3-ol
CID 115702114
N-tert-butyl-4-iodo-2-nitroaniline
CID 162381506
2-nitro-N-[2-[2-[2-(2-nitroanilino)ethoxy]ethoxy]ethyl]aniline
CID 19710464

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline?
The IUPAC name of 4-iodo-2-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline (CID 60971159) is 4-iodo-2-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline.
What is the SMILES notation for 4-iodo-2-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline?
The canonical SMILES for 4-iodo-2-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline is O=[N+]([O-])c1cc(I)ccc1NCCOCC(F)(F)F.
What is the InChIKey of 4-iodo-2-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline?
The InChIKey is RKALUFHJYPUMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3IN2O3/c11-10(12,13)6-19-4-3-15-8-2-1-7(14)5-9(8)16(17)18/h1-2,5,15H,3-4,6H2.
What are the key properties of 4-iodo-2-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline?
4-iodo-2-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline has a molecular weight of 390.10 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline is sourced from PubChem (CID 60971159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).