1-[5-fluoro-2-(4-iodo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine

C15H14FIN2O2S — CID 139071345

IUPAC1-[5-fluoro-2-(4-iodo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1cc(F)ccc1Sc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14FIN2O2S/c1-18(2)9-10-7-11(16)3-5-14(10)22-15-6-4-12(17)8-13(15)19(20)21/h3-8H,9H2,1-2H3
InChIKeyIEHFEJCNPHMNMO-UHFFFAOYSA-N
MW432.26 g/mol
LogP4.55
Rot. Bonds5

About 1-[5-fluoro-2-(4-iodo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine

1-[5-fluoro-2-(4-iodo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine (PubChem CID 139071345) has the molecular formula C15H14FIN2O2S and a molecular weight of 432.26 g/mol. Its IUPAC name is 1-[5-fluoro-2-(4-iodo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[5-fluoro-2-(4-iodo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
PubChem CID139071345
Molecular FormulaC15H14FIN2O2S
Molecular Weight432.26 g/mol
Exact Mass431.98
IUPAC Name1-[5-fluoro-2-(4-iodo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1cc(F)ccc1Sc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14FIN2O2S/c1-18(2)9-10-7-11(16)3-5-14(10)22-15-6-4-12(17)8-13(15)19(20)21/h3-8H,9H2,1-2H3
InChIKeyIEHFEJCNPHMNMO-UHFFFAOYSA-N
XLogP4.55
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.26
LogP ≤ 54.55
H-Bond Donors ≤ 50
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-[5-fluoro-2-(4-iodo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-(4-iodo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[5-fluoro-2-(4-iodo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine (CID 139071345) is 1-[5-fluoro-2-(4-iodo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[5-fluoro-2-(4-iodo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[5-fluoro-2-(4-iodo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine is CN(C)Cc1cc(F)ccc1Sc1ccc(I)cc1[N+](=O)[O-].
What is the InChIKey of 1-[5-fluoro-2-(4-iodo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
The InChIKey is IEHFEJCNPHMNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FIN2O2S/c1-18(2)9-10-7-11(16)3-5-14(10)22-15-6-4-12(17)8-13(15)19(20)21/h3-8H,9H2,1-2H3.
What are the key properties of 1-[5-fluoro-2-(4-iodo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
1-[5-fluoro-2-(4-iodo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine has a molecular weight of 432.26 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-(4-iodo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 139071345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).