6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoic acid

C12H12F2IN3O2 — CID 174252170

IUPAC6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoic acid
SMILES[N-]=[N+]=NCC(F)(F)CCC(C(=O)O)c1cccc(I)c1
InChIInChI=1S/C12H12F2IN3O2/c13-12(14,7-17-18-16)5-4-10(11(19)20)8-2-1-3-9(15)6-8/h1-3,6,10H,4-5,7H2,(H,19,20)
InChIKeySAVZKXKRVWLWJP-UHFFFAOYSA-N
MW395.15 g/mol
LogP4.19
Rot. Bonds7

About 6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoic acid

6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoic acid (PubChem CID 174252170) has the molecular formula C12H12F2IN3O2 and a molecular weight of 395.15 g/mol. Its IUPAC name is 6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoic acid.

Molecular Properties

Compound Name6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoic acid
PubChem CID174252170
Molecular FormulaC12H12F2IN3O2
Molecular Weight395.15 g/mol
Exact Mass394.99
IUPAC Name6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoic acid
SMILES[N-]=[N+]=NCC(F)(F)CCC(C(=O)O)c1cccc(I)c1
InChIInChI=1S/C12H12F2IN3O2/c13-12(14,7-17-18-16)5-4-10(11(19)20)8-2-1-3-9(15)6-8/h1-3,6,10H,4-5,7H2,(H,19,20)
InChIKeySAVZKXKRVWLWJP-UHFFFAOYSA-N
XLogP4.19
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.15
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

7-azido-1-bromo-6,6-difluoro-3-(3-iodophenyl)heptan-2-one
CID 174250860
methyl 6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoate
CID 171078000
7-cyano-2-(3-iodophenyl)heptanoic acid
CID 174251280
5,5-dimethyl-2-(3-methylphenyl)hexanoic acid
CID 79437191
2-(2-azidoethylamino)-2-(3-fluorophenyl)acetic acid
CID 66190399
2-(3-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 79440635
2-(3-methylphenyl)-4-(trifluoromethoxy)butanoic acid
CID 79436322
3-(3-iodoanilino)-2-phenylpropanoic acid
CID 64565441
2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 79437094
2,2,2-trifluoro-N-[3-hydroxy-3-(3-iodophenyl)propyl]acetamide;hydroiodide
CID 87084540
2-(4-fluoroanilino)-2-(3-iodophenyl)acetic acid
CID 114283022
3-bromo-3-(3-iodophenyl)propanoic acid
CID 57067550

Frequently Asked Questions

What is the IUPAC name of 6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoic acid?
The IUPAC name of 6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoic acid (CID 174252170) is 6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoic acid.
What is the SMILES notation for 6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoic acid?
The canonical SMILES for 6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoic acid is [N-]=[N+]=NCC(F)(F)CCC(C(=O)O)c1cccc(I)c1.
What is the InChIKey of 6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoic acid?
The InChIKey is SAVZKXKRVWLWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2IN3O2/c13-12(14,7-17-18-16)5-4-10(11(19)20)8-2-1-3-9(15)6-8/h1-3,6,10H,4-5,7H2,(H,19,20).
What are the key properties of 6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoic acid?
6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoic acid has a molecular weight of 395.15 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoic acid is sourced from PubChem (CID 174252170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).