methyl 6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoate

C13H14F2IN3O2 — CID 171078000

IUPACmethyl 6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoate
SMILESCOC(=O)C(CCC(F)(F)CN=[N+]=[N-])c1cccc(I)c1
InChIInChI=1S/C13H14F2IN3O2/c1-21-12(20)11(9-3-2-4-10(16)7-9)5-6-13(14,15)8-18-19-17/h2-4,7,11H,5-6,8H2,1H3
InChIKeyIRJGNPSPQSICNM-UHFFFAOYSA-N
MW409.17 g/mol
LogP4.27
Rot. Bonds7

About methyl 6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoate

methyl 6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoate (PubChem CID 171078000) has the molecular formula C13H14F2IN3O2 and a molecular weight of 409.17 g/mol. Its IUPAC name is methyl 6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoate.

Molecular Properties

Compound Namemethyl 6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoate
PubChem CID171078000
Molecular FormulaC13H14F2IN3O2
Molecular Weight409.17 g/mol
Exact Mass409.01
IUPAC Namemethyl 6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoate
SMILESCOC(=O)C(CCC(F)(F)CN=[N+]=[N-])c1cccc(I)c1
InChIInChI=1S/C13H14F2IN3O2/c1-21-12(20)11(9-3-2-4-10(16)7-9)5-6-13(14,15)8-18-19-17/h2-4,7,11H,5-6,8H2,1H3
InChIKeyIRJGNPSPQSICNM-UHFFFAOYSA-N
XLogP4.27
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.17
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoic acid
CID 174252170
7-azido-1-bromo-6,6-difluoro-3-(3-iodophenyl)heptan-2-one
CID 174250860
methyl 2-(3-iodophenyl)-6,6-dimethyl-7-oxoheptanoate
CID 174253201
methyl 2-(3-iodophenyl)hex-5-enoate
CID 171078337
methyl 2-chloro-2-(3-iodophenyl)acetate
CID 126977832
methyl 2-anilino-2-(3-iodophenyl)acetate
CID 114283019
methyl 6-iodophosphanyloxy-2-[3-(trifluoromethyl)phenyl]hexanoate
CID 139503955
methyl 2-(3-ethylphenyl)pentanoate
CID 142878372
methyl 2-[3-(azidomethyl)anilino]-2-phenylacetate
CID 86757685
methyl (3S)-3-amino-3-(3-iodophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171249940
diethyl 2-(3-iodophenyl)propanedioate
CID 135193492
methyl 3-(methylamino)-2-(3-methylphenyl)propanoate
CID 117243238

Frequently Asked Questions

What is the IUPAC name of methyl 6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoate?
The IUPAC name of methyl 6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoate (CID 171078000) is methyl 6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoate.
What is the SMILES notation for methyl 6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoate?
The canonical SMILES for methyl 6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoate is COC(=O)C(CCC(F)(F)CN=[N+]=[N-])c1cccc(I)c1.
What is the InChIKey of methyl 6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoate?
The InChIKey is IRJGNPSPQSICNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2IN3O2/c1-21-12(20)11(9-3-2-4-10(16)7-9)5-6-13(14,15)8-18-19-17/h2-4,7,11H,5-6,8H2,1H3.
What are the key properties of methyl 6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoate?
methyl 6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoate has a molecular weight of 409.17 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-azido-5,5-difluoro-2-(3-iodophenyl)hexanoate is sourced from PubChem (CID 171078000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).