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

C14H21FIN3O2 — CID 66099657

IUPAC2-N-(5-fluoro-4-iodo-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine
SMILESCC(C)CC(CN(C)C)Nc1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21FIN3O2/c1-9(2)5-10(8-18(3)4)17-13-6-11(15)12(16)7-14(13)19(20)21/h6-7,9-10,17H,5,8H2,1-4H3
InChIKeyDPOIHQWDGQOTFN-UHFFFAOYSA-N
MW409.24 g/mol
LogP3.73
Rot. Bonds7

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

2-N-(5-fluoro-4-iodo-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine (PubChem CID 66099657) has the molecular formula C14H21FIN3O2 and a molecular weight of 409.24 g/mol. Its IUPAC name is 2-N-(5-fluoro-4-iodo-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine.

Molecular Properties

Compound Name2-N-(5-fluoro-4-iodo-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine
PubChem CID66099657
Molecular FormulaC14H21FIN3O2
Molecular Weight409.24 g/mol
Exact Mass409.07
IUPAC Name2-N-(5-fluoro-4-iodo-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine
SMILESCC(C)CC(CN(C)C)Nc1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21FIN3O2/c1-9(2)5-10(8-18(3)4)17-13-6-11(15)12(16)7-14(13)19(20)21/h6-7,9-10,17H,5,8H2,1-4H3
InChIKeyDPOIHQWDGQOTFN-UHFFFAOYSA-N
XLogP3.73
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 53.73
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 2-N-(5-fluoro-4-iodo-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-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

2-N-(4-fluoro-5-methyl-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 103591616
2-N-(4-iodo-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 66066470
5-fluoro-4-iodo-2-nitro-N-propan-2-ylaniline
CID 66100227
5-fluoro-4-iodo-N-(4-methylpentyl)-2-nitroaniline
CID 66101220
5-fluoro-4-iodo-N-(5-methylhexyl)-2-nitroaniline
CID 115326179
5-fluoro-4-iodo-N-methyl-2-nitroaniline
CID 66100620
1-N-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,2-diamine
CID 66100865
3-N-[1-(dimethylamino)-4-methylpentan-2-yl]-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80783851
2-N-(4-fluoro-5-methyl-2-nitrophenyl)-4-methylpentane-1,2-diamine
CID 103594176
N'-(5-fluoro-4-iodo-2-nitrophenyl)-N,N,2,2-tetramethylpropane-1,3-diamine
CID 66101407
N'-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66086750
5-fluoro-N-(1-imidazol-1-ylpropan-2-yl)-4-iodo-2-nitroaniline
CID 66100831

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-fluoro-4-iodo-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine?
The IUPAC name of 2-N-(5-fluoro-4-iodo-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine (CID 66099657) is 2-N-(5-fluoro-4-iodo-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine.
What is the SMILES notation for 2-N-(5-fluoro-4-iodo-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine?
The canonical SMILES for 2-N-(5-fluoro-4-iodo-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine is CC(C)CC(CN(C)C)Nc1cc(F)c(I)cc1[N+](=O)[O-].
What is the InChIKey of 2-N-(5-fluoro-4-iodo-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine?
The InChIKey is DPOIHQWDGQOTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FIN3O2/c1-9(2)5-10(8-18(3)4)17-13-6-11(15)12(16)7-14(13)19(20)21/h6-7,9-10,17H,5,8H2,1-4H3.
What are the key properties of 2-N-(5-fluoro-4-iodo-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine?
2-N-(5-fluoro-4-iodo-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine has a molecular weight of 409.24 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-fluoro-4-iodo-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine is sourced from PubChem (CID 66099657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).