1-(1-azidoethyl)-3-bromo-5-chloro-4-fluoro-2-methoxybenzene

C9H8BrClFN3O — CID 86666915

IUPAC1-(1-azidoethyl)-3-bromo-5-chloro-4-fluoro-2-methoxybenzene
SMILESCOc1c(C(C)N=[N+]=[N-])cc(Cl)c(F)c1Br
InChIInChI=1S/C9H8BrClFN3O/c1-4(14-15-13)5-3-6(11)8(12)7(10)9(5)16-2/h3-4H,1-2H3
InChIKeyBNIRELCDNCIMQH-UHFFFAOYSA-N
MW308.54 g/mol
LogP4.62
Rot. Bonds3

About 1-(1-azidoethyl)-3-bromo-5-chloro-4-fluoro-2-methoxybenzene

1-(1-azidoethyl)-3-bromo-5-chloro-4-fluoro-2-methoxybenzene (PubChem CID 86666915) has the molecular formula C9H8BrClFN3O and a molecular weight of 308.54 g/mol. Its IUPAC name is 1-(1-azidoethyl)-3-bromo-5-chloro-4-fluoro-2-methoxybenzene.

Molecular Properties

Compound Name1-(1-azidoethyl)-3-bromo-5-chloro-4-fluoro-2-methoxybenzene
PubChem CID86666915
Molecular FormulaC9H8BrClFN3O
Molecular Weight308.54 g/mol
Exact Mass306.95
IUPAC Name1-(1-azidoethyl)-3-bromo-5-chloro-4-fluoro-2-methoxybenzene
SMILESCOc1c(C(C)N=[N+]=[N-])cc(Cl)c(F)c1Br
InChIInChI=1S/C9H8BrClFN3O/c1-4(14-15-13)5-3-6(11)8(12)7(10)9(5)16-2/h3-4H,1-2H3
InChIKeyBNIRELCDNCIMQH-UHFFFAOYSA-N
XLogP4.62
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.54
LogP ≤ 54.62
H-Bond Donors ≤ 50
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': 'halogenated_ring_2', '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-(1-azidoethyl)-3-bromo-5-chloro-4-fluoro-2-methoxybenzene?
The IUPAC name of 1-(1-azidoethyl)-3-bromo-5-chloro-4-fluoro-2-methoxybenzene (CID 86666915) is 1-(1-azidoethyl)-3-bromo-5-chloro-4-fluoro-2-methoxybenzene.
What is the SMILES notation for 1-(1-azidoethyl)-3-bromo-5-chloro-4-fluoro-2-methoxybenzene?
The canonical SMILES for 1-(1-azidoethyl)-3-bromo-5-chloro-4-fluoro-2-methoxybenzene is COc1c(C(C)N=[N+]=[N-])cc(Cl)c(F)c1Br.
What is the InChIKey of 1-(1-azidoethyl)-3-bromo-5-chloro-4-fluoro-2-methoxybenzene?
The InChIKey is BNIRELCDNCIMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClFN3O/c1-4(14-15-13)5-3-6(11)8(12)7(10)9(5)16-2/h3-4H,1-2H3.
What are the key properties of 1-(1-azidoethyl)-3-bromo-5-chloro-4-fluoro-2-methoxybenzene?
1-(1-azidoethyl)-3-bromo-5-chloro-4-fluoro-2-methoxybenzene has a molecular weight of 308.54 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azidoethyl)-3-bromo-5-chloro-4-fluoro-2-methoxybenzene is sourced from PubChem (CID 86666915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).