1-cyclopropyl-N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methylethane-1,2-diamine

C12H15FIN3O2 — CID 116653213

IUPAC1-cyclopropyl-N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methylethane-1,2-diamine
SMILESCN(c1cc(F)c(I)cc1[N+](=O)[O-])C(CN)C1CC1
InChIInChI=1S/C12H15FIN3O2/c1-16(12(6-15)7-2-3-7)10-4-8(13)9(14)5-11(10)17(18)19/h4-5,7,12H,2-3,6,15H2,1H3
InChIKeyOPIOBZNLQQJAFK-UHFFFAOYSA-N
MW379.17 g/mol
LogP2.51
Rot. Bonds5

About 1-cyclopropyl-N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methylethane-1,2-diamine

1-cyclopropyl-N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methylethane-1,2-diamine (PubChem CID 116653213) has the molecular formula C12H15FIN3O2 and a molecular weight of 379.17 g/mol. Its IUPAC name is 1-cyclopropyl-N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-cyclopropyl-N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methylethane-1,2-diamine
PubChem CID116653213
Molecular FormulaC12H15FIN3O2
Molecular Weight379.17 g/mol
Exact Mass379.02
IUPAC Name1-cyclopropyl-N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methylethane-1,2-diamine
SMILESCN(c1cc(F)c(I)cc1[N+](=O)[O-])C(CN)C1CC1
InChIInChI=1S/C12H15FIN3O2/c1-16(12(6-15)7-2-3-7)10-4-8(13)9(14)5-11(10)17(18)19/h4-5,7,12H,2-3,6,15H2,1H3
InChIKeyOPIOBZNLQQJAFK-UHFFFAOYSA-N
XLogP2.51
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.17
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-cyclopropyl-N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methylethane-1,2-diamine 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

1-cyclopropyl-N-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 116653377
5-fluoro-4-iodo-N,N-dimethyl-2-nitroaniline
CID 130557612
2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)propanoic acid
CID 66088676
5-fluoro-4-iodo-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79719375
N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 66101057
3-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 66088490
1-cyclopropyl-N-methyl-N-(3-methyl-5-nitrophenyl)ethane-1,2-diamine
CID 116653317
1-cyclopropyl-N-(3-methoxy-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 116653231
3-(N-cyclobutyl-5-fluoro-4-iodo-2-nitroanilino)propan-1-ol
CID 102868477
2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 66086178
N-cyclopropyl-5-fluoro-4-iodo-2-nitroaniline
CID 66100425
ethyl 2-(5-fluoro-4-iodo-2-nitro-N-propan-2-ylanilino)acetate
CID 66100693

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methylethane-1,2-diamine?
The IUPAC name of 1-cyclopropyl-N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methylethane-1,2-diamine (CID 116653213) is 1-cyclopropyl-N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-cyclopropyl-N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methylethane-1,2-diamine?
The canonical SMILES for 1-cyclopropyl-N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methylethane-1,2-diamine is CN(c1cc(F)c(I)cc1[N+](=O)[O-])C(CN)C1CC1.
What is the InChIKey of 1-cyclopropyl-N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methylethane-1,2-diamine?
The InChIKey is OPIOBZNLQQJAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FIN3O2/c1-16(12(6-15)7-2-3-7)10-4-8(13)9(14)5-11(10)17(18)19/h4-5,7,12H,2-3,6,15H2,1H3.
What are the key properties of 1-cyclopropyl-N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methylethane-1,2-diamine?
1-cyclopropyl-N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methylethane-1,2-diamine has a molecular weight of 379.17 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 116653213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).