7-azido-1-bromo-6,6-difluoro-3-(3-iodophenyl)heptan-2-one

C13H13BrF2IN3O — CID 174250860

IUPAC7-azido-1-bromo-6,6-difluoro-3-(3-iodophenyl)heptan-2-one
SMILES[N-]=[N+]=NCC(F)(F)CCC(C(=O)CBr)c1cccc(I)c1
InChIInChI=1S/C13H13BrF2IN3O/c14-7-12(21)11(9-2-1-3-10(17)6-9)4-5-13(15,16)8-19-20-18/h1-3,6,11H,4-5,7-8H2
InChIKeyZEKLNVQIGJGJHG-UHFFFAOYSA-N
MW472.07 g/mol
LogP5.06
Rot. Bonds8

About 7-azido-1-bromo-6,6-difluoro-3-(3-iodophenyl)heptan-2-one

7-azido-1-bromo-6,6-difluoro-3-(3-iodophenyl)heptan-2-one (PubChem CID 174250860) has the molecular formula C13H13BrF2IN3O and a molecular weight of 472.07 g/mol. Its IUPAC name is 7-azido-1-bromo-6,6-difluoro-3-(3-iodophenyl)heptan-2-one.

Molecular Properties

Compound Name7-azido-1-bromo-6,6-difluoro-3-(3-iodophenyl)heptan-2-one
PubChem CID174250860
Molecular FormulaC13H13BrF2IN3O
Molecular Weight472.07 g/mol
Exact Mass470.93
IUPAC Name7-azido-1-bromo-6,6-difluoro-3-(3-iodophenyl)heptan-2-one
SMILES[N-]=[N+]=NCC(F)(F)CCC(C(=O)CBr)c1cccc(I)c1
InChIInChI=1S/C13H13BrF2IN3O/c14-7-12(21)11(9-2-1-3-10(17)6-9)4-5-13(15,16)8-19-20-18/h1-3,6,11H,4-5,7-8H2
InChIKeyZEKLNVQIGJGJHG-UHFFFAOYSA-N
XLogP5.06
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.07
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 7-azido-1-bromo-6,6-difluoro-3-(3-iodophenyl)heptan-2-one 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

6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoic acid
CID 174252170
methyl 6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoate
CID 171078000
7-bromo-5-(3-iodophenyl)-6-oxoheptanenitrile
CID 171078135
3-bromo-3-(3-iodophenyl)propanoic acid
CID 57067550
2,2,2-trifluoro-N-[3-hydroxy-3-(3-iodophenyl)propyl]acetamide;hydroiodide
CID 87084540
methyl 2-(3-iodophenyl)-6,6-dimethyl-7-oxoheptanoate
CID 174253201
1-[(1S)-4,4,4-trifluoro-1-(3-iodophenyl)butyl]piperazine
CID 171166769
1-[(1R)-4,4,4-trifluoro-1-(3-iodophenyl)butyl]piperazine;dihydrochloride
CID 171303909
7-cyano-2-(3-iodophenyl)heptanoic acid
CID 174251280
2-azido-1-[3-(trifluoromethyl)phenyl]ethanol
CID 83092965
4-azido-1-(3-bromophenyl)butane-1,2-diol
CID 171880515
1-(difluoromethyl)-3-iodobenzene
CID 46311736

Frequently Asked Questions

What is the IUPAC name of 7-azido-1-bromo-6,6-difluoro-3-(3-iodophenyl)heptan-2-one?
The IUPAC name of 7-azido-1-bromo-6,6-difluoro-3-(3-iodophenyl)heptan-2-one (CID 174250860) is 7-azido-1-bromo-6,6-difluoro-3-(3-iodophenyl)heptan-2-one.
What is the SMILES notation for 7-azido-1-bromo-6,6-difluoro-3-(3-iodophenyl)heptan-2-one?
The canonical SMILES for 7-azido-1-bromo-6,6-difluoro-3-(3-iodophenyl)heptan-2-one is [N-]=[N+]=NCC(F)(F)CCC(C(=O)CBr)c1cccc(I)c1.
What is the InChIKey of 7-azido-1-bromo-6,6-difluoro-3-(3-iodophenyl)heptan-2-one?
The InChIKey is ZEKLNVQIGJGJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2IN3O/c14-7-12(21)11(9-2-1-3-10(17)6-9)4-5-13(15,16)8-19-20-18/h1-3,6,11H,4-5,7-8H2.
What are the key properties of 7-azido-1-bromo-6,6-difluoro-3-(3-iodophenyl)heptan-2-one?
7-azido-1-bromo-6,6-difluoro-3-(3-iodophenyl)heptan-2-one has a molecular weight of 472.07 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-azido-1-bromo-6,6-difluoro-3-(3-iodophenyl)heptan-2-one is sourced from PubChem (CID 174250860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).