(2,3,4,5,6-pentafluorophenyl) 6-azidohexanoate

C12H10F5N3O2 — CID 163715517

IUPAC(2,3,4,5,6-pentafluorophenyl) 6-azidohexanoate
SMILES[N-]=[N+]=NCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H10F5N3O2/c13-7-8(14)10(16)12(11(17)9(7)15)22-6(21)4-2-1-3-5-19-20-18/h1-5H2
InChIKeyKMZJGPWXVVZUEM-UHFFFAOYSA-N
MW323.22 g/mol
LogP4.16
Rot. Bonds7

About (2,3,4,5,6-pentafluorophenyl) 6-azidohexanoate

(2,3,4,5,6-pentafluorophenyl) 6-azidohexanoate (PubChem CID 163715517) has the molecular formula C12H10F5N3O2 and a molecular weight of 323.22 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 6-azidohexanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 6-azidohexanoate
PubChem CID163715517
Molecular FormulaC12H10F5N3O2
Molecular Weight323.22 g/mol
Exact Mass323.07
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 6-azidohexanoate
SMILES[N-]=[N+]=NCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H10F5N3O2/c13-7-8(14)10(16)12(11(17)9(7)15)22-6(21)4-2-1-3-5-19-20-18/h1-5H2
InChIKeyKMZJGPWXVVZUEM-UHFFFAOYSA-N
XLogP4.16
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

bis(2,3,4,5,6-pentafluorophenyl) nonanedioate
CID 14938956
(2,3,4,5,6-pentafluorophenyl) 8-oxononanoate
CID 157482540
16-azidohexadecan-2-one
CID 56624829
methyl 12-azido-3-oxododecanoate
CID 166511245
(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 166068892
15-azidopentadecanoyl hexadecanoate
CID 123227762
(2,3,4,5,6-pentafluorophenyl) 8-methylnonanoate
CID 147633701
[2,3,4,5,6-pentakis(11-azidoundecanoyloxy)cyclohexyl] 11-azidoundecanoate
CID 102393083
(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2S)-7-(5-azidopentanoylamino)-2-[4-(5-azidopentanoylamino)butanoylamino]heptanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 170094947
6-azidohexanoyl chloride
CID 14580383
(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2S)-6-azido-2-(butanoylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 175632240
(2,3,5,6-tetrafluorophenyl) 2-azidoacetate
CID 155414947

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 6-azidohexanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 6-azidohexanoate (CID 163715517) is (2,3,4,5,6-pentafluorophenyl) 6-azidohexanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 6-azidohexanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 6-azidohexanoate is [N-]=[N+]=NCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 6-azidohexanoate?
The InChIKey is KMZJGPWXVVZUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F5N3O2/c13-7-8(14)10(16)12(11(17)9(7)15)22-6(21)4-2-1-3-5-19-20-18/h1-5H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 6-azidohexanoate?
(2,3,4,5,6-pentafluorophenyl) 6-azidohexanoate has a molecular weight of 323.22 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 6-azidohexanoate is sourced from PubChem (CID 163715517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).