2-(5-bromopentyl)-5-fluoro-3-iodoindazole

C12H13BrFIN2 — CID 90216678

IUPAC2-(5-bromopentyl)-5-fluoro-3-iodoindazole
SMILESFc1ccc2nn(CCCCCBr)c(I)c2c1
InChIInChI=1S/C12H13BrFIN2/c13-6-2-1-3-7-17-12(15)10-8-9(14)4-5-11(10)16-17/h4-5,8H,1-3,6-7H2
InChIKeyKCGOMSMXZAEGCO-UHFFFAOYSA-N
MW411.06 g/mol
LogP4.35
Rot. Bonds5

About 2-(5-bromopentyl)-5-fluoro-3-iodoindazole

2-(5-bromopentyl)-5-fluoro-3-iodoindazole (PubChem CID 90216678) has the molecular formula C12H13BrFIN2 and a molecular weight of 411.06 g/mol. Its IUPAC name is 2-(5-bromopentyl)-5-fluoro-3-iodoindazole.

Molecular Properties

Compound Name2-(5-bromopentyl)-5-fluoro-3-iodoindazole
PubChem CID90216678
Molecular FormulaC12H13BrFIN2
Molecular Weight411.06 g/mol
Exact Mass409.93
IUPAC Name2-(5-bromopentyl)-5-fluoro-3-iodoindazole
SMILESFc1ccc2nn(CCCCCBr)c(I)c2c1
InChIInChI=1S/C12H13BrFIN2/c13-6-2-1-3-7-17-12(15)10-8-9(14)4-5-11(10)16-17/h4-5,8H,1-3,6-7H2
InChIKeyKCGOMSMXZAEGCO-UHFFFAOYSA-N
XLogP4.35
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.06
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromopentyl)-5-fluoro-3-iodoindazole?
The IUPAC name of 2-(5-bromopentyl)-5-fluoro-3-iodoindazole (CID 90216678) is 2-(5-bromopentyl)-5-fluoro-3-iodoindazole.
What is the SMILES notation for 2-(5-bromopentyl)-5-fluoro-3-iodoindazole?
The canonical SMILES for 2-(5-bromopentyl)-5-fluoro-3-iodoindazole is Fc1ccc2nn(CCCCCBr)c(I)c2c1.
What is the InChIKey of 2-(5-bromopentyl)-5-fluoro-3-iodoindazole?
The InChIKey is KCGOMSMXZAEGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFIN2/c13-6-2-1-3-7-17-12(15)10-8-9(14)4-5-11(10)16-17/h4-5,8H,1-3,6-7H2.
What are the key properties of 2-(5-bromopentyl)-5-fluoro-3-iodoindazole?
2-(5-bromopentyl)-5-fluoro-3-iodoindazole has a molecular weight of 411.06 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromopentyl)-5-fluoro-3-iodoindazole is sourced from PubChem (CID 90216678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).