3,5-difluoro-1-N-(3-iodophenyl)benzene-1,2-diamine

C12H9F2IN2 — CID 115506539

IUPAC3,5-difluoro-1-N-(3-iodophenyl)benzene-1,2-diamine
SMILESNc1c(F)cc(F)cc1Nc1cccc(I)c1
InChIInChI=1S/C12H9F2IN2/c13-7-4-10(14)12(16)11(5-7)17-9-3-1-2-8(15)6-9/h1-6,17H,16H2
InChIKeySPDWVJZWONPIJX-UHFFFAOYSA-N
MW346.12 g/mol
LogP3.90
Rot. Bonds2

About 3,5-difluoro-1-N-(3-iodophenyl)benzene-1,2-diamine

3,5-difluoro-1-N-(3-iodophenyl)benzene-1,2-diamine (PubChem CID 115506539) has the molecular formula C12H9F2IN2 and a molecular weight of 346.12 g/mol. Its IUPAC name is 3,5-difluoro-1-N-(3-iodophenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3,5-difluoro-1-N-(3-iodophenyl)benzene-1,2-diamine
PubChem CID115506539
Molecular FormulaC12H9F2IN2
Molecular Weight346.12 g/mol
Exact Mass345.98
IUPAC Name3,5-difluoro-1-N-(3-iodophenyl)benzene-1,2-diamine
SMILESNc1c(F)cc(F)cc1Nc1cccc(I)c1
InChIInChI=1S/C12H9F2IN2/c13-7-4-10(14)12(16)11(5-7)17-9-3-1-2-8(15)6-9/h1-6,17H,16H2
InChIKeySPDWVJZWONPIJX-UHFFFAOYSA-N
XLogP3.90
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.12
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3,5-difluoro-1-N-(3-iodophenyl)benzene-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

3,5-difluoro-1-N-(4-fluoro-2-iodophenyl)benzene-1,2-diamine
CID 113325343
1-N-(3,5-dimethylphenyl)-3,5-difluorobenzene-1,2-diamine
CID 115506548
3,5-difluoro-1-N-thiophen-3-ylbenzene-1,2-diamine
CID 115507118
1-N-(4-tert-butylphenyl)-3,5-difluorobenzene-1,2-diamine
CID 115506512
3-fluoro-4-(3-iodoanilino)benzonitrile
CID 43657311
1-N-(4-ethylphenyl)-3,5-difluorobenzene-1,2-diamine
CID 115506549
3,5-difluoro-1-N-(4-methoxyphenyl)benzene-1,2-diamine
CID 113325112
1-(2,4-difluorophenyl)-3-(3-iodophenyl)urea
CID 47103689
1-N-(5-chloro-2-fluorophenyl)-3,5-difluorobenzene-1,2-diamine
CID 115506596
4-amino-3-(3-iodoanilino)benzamide
CID 63355912
2-fluoro-4-(3-iodoanilino)benzonitrile
CID 113295528
3,5-difluoro-1-N-(4-fluoro-2-methylphenyl)benzene-1,2-diamine
CID 113325134

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-1-N-(3-iodophenyl)benzene-1,2-diamine?
The IUPAC name of 3,5-difluoro-1-N-(3-iodophenyl)benzene-1,2-diamine (CID 115506539) is 3,5-difluoro-1-N-(3-iodophenyl)benzene-1,2-diamine.
What is the SMILES notation for 3,5-difluoro-1-N-(3-iodophenyl)benzene-1,2-diamine?
The canonical SMILES for 3,5-difluoro-1-N-(3-iodophenyl)benzene-1,2-diamine is Nc1c(F)cc(F)cc1Nc1cccc(I)c1.
What is the InChIKey of 3,5-difluoro-1-N-(3-iodophenyl)benzene-1,2-diamine?
The InChIKey is SPDWVJZWONPIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2IN2/c13-7-4-10(14)12(16)11(5-7)17-9-3-1-2-8(15)6-9/h1-6,17H,16H2.
What are the key properties of 3,5-difluoro-1-N-(3-iodophenyl)benzene-1,2-diamine?
3,5-difluoro-1-N-(3-iodophenyl)benzene-1,2-diamine has a molecular weight of 346.12 g/mol, XLogP of 3.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-1-N-(3-iodophenyl)benzene-1,2-diamine is sourced from PubChem (CID 115506539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).