1-(azidomethyl)-4-(4-chlorophenoxy)-2-fluoro-5-iodo-3-methoxybenzene

C14H10ClFIN3O2 — CID 177318309

IUPAC1-(azidomethyl)-4-(4-chlorophenoxy)-2-fluoro-5-iodo-3-methoxybenzene
SMILESCOc1c(F)c(CN=[N+]=[N-])cc(I)c1Oc1ccc(Cl)cc1
InChIInChI=1S/C14H10ClFIN3O2/c1-21-14-12(16)8(7-19-20-18)6-11(17)13(14)22-10-4-2-9(15)3-5-10/h2-6H,7H2,1H3
InChIKeyQXJADDVUYUYARC-UHFFFAOYSA-N
MW433.61 g/mol
LogP5.69
Rot. Bonds5

About 1-(azidomethyl)-4-(4-chlorophenoxy)-2-fluoro-5-iodo-3-methoxybenzene

1-(azidomethyl)-4-(4-chlorophenoxy)-2-fluoro-5-iodo-3-methoxybenzene (PubChem CID 177318309) has the molecular formula C14H10ClFIN3O2 and a molecular weight of 433.61 g/mol. Its IUPAC name is 1-(azidomethyl)-4-(4-chlorophenoxy)-2-fluoro-5-iodo-3-methoxybenzene.

Molecular Properties

Compound Name1-(azidomethyl)-4-(4-chlorophenoxy)-2-fluoro-5-iodo-3-methoxybenzene
PubChem CID177318309
Molecular FormulaC14H10ClFIN3O2
Molecular Weight433.61 g/mol
Exact Mass432.95
IUPAC Name1-(azidomethyl)-4-(4-chlorophenoxy)-2-fluoro-5-iodo-3-methoxybenzene
SMILESCOc1c(F)c(CN=[N+]=[N-])cc(I)c1Oc1ccc(Cl)cc1
InChIInChI=1S/C14H10ClFIN3O2/c1-21-14-12(16)8(7-19-20-18)6-11(17)13(14)22-10-4-2-9(15)3-5-10/h2-6H,7H2,1H3
InChIKeyQXJADDVUYUYARC-UHFFFAOYSA-N
XLogP5.69
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.61
LogP ≤ 55.69
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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Frequently Asked Questions

What is the IUPAC name of 1-(azidomethyl)-4-(4-chlorophenoxy)-2-fluoro-5-iodo-3-methoxybenzene?
The IUPAC name of 1-(azidomethyl)-4-(4-chlorophenoxy)-2-fluoro-5-iodo-3-methoxybenzene (CID 177318309) is 1-(azidomethyl)-4-(4-chlorophenoxy)-2-fluoro-5-iodo-3-methoxybenzene.
What is the SMILES notation for 1-(azidomethyl)-4-(4-chlorophenoxy)-2-fluoro-5-iodo-3-methoxybenzene?
The canonical SMILES for 1-(azidomethyl)-4-(4-chlorophenoxy)-2-fluoro-5-iodo-3-methoxybenzene is COc1c(F)c(CN=[N+]=[N-])cc(I)c1Oc1ccc(Cl)cc1.
What is the InChIKey of 1-(azidomethyl)-4-(4-chlorophenoxy)-2-fluoro-5-iodo-3-methoxybenzene?
The InChIKey is QXJADDVUYUYARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFIN3O2/c1-21-14-12(16)8(7-19-20-18)6-11(17)13(14)22-10-4-2-9(15)3-5-10/h2-6H,7H2,1H3.
What are the key properties of 1-(azidomethyl)-4-(4-chlorophenoxy)-2-fluoro-5-iodo-3-methoxybenzene?
1-(azidomethyl)-4-(4-chlorophenoxy)-2-fluoro-5-iodo-3-methoxybenzene has a molecular weight of 433.61 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azidomethyl)-4-(4-chlorophenoxy)-2-fluoro-5-iodo-3-methoxybenzene is sourced from PubChem (CID 177318309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).