3-fluoro-6-iodo-2-methylbenzonitrile

C8H5FIN — CID 154845403

IUPAC3-fluoro-6-iodo-2-methylbenzonitrile
SMILESCc1c(F)ccc(I)c1C#N
InChIInChI=1S/C8H5FIN/c1-5-6(4-11)8(10)3-2-7(5)9/h2-3H,1H3
InChIKeyWBSRMZJGXRZBEA-UHFFFAOYSA-N
MW261.04 g/mol
LogP2.61
Rot. Bonds

About 3-fluoro-6-iodo-2-methylbenzonitrile

3-fluoro-6-iodo-2-methylbenzonitrile (PubChem CID 154845403) has the molecular formula C8H5FIN and a molecular weight of 261.04 g/mol. Its IUPAC name is 3-fluoro-6-iodo-2-methylbenzonitrile.

Molecular Properties

Compound Name3-fluoro-6-iodo-2-methylbenzonitrile
PubChem CID154845403
Molecular FormulaC8H5FIN
Molecular Weight261.04 g/mol
Exact Mass260.95
IUPAC Name3-fluoro-6-iodo-2-methylbenzonitrile
SMILESCc1c(F)ccc(I)c1C#N
InChIInChI=1S/C8H5FIN/c1-5-6(4-11)8(10)3-2-7(5)9/h2-3H,1H3
InChIKeyWBSRMZJGXRZBEA-UHFFFAOYSA-N
XLogP2.61
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.04
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-iodo-2-methylbenzonitrile?
The IUPAC name of 3-fluoro-6-iodo-2-methylbenzonitrile (CID 154845403) is 3-fluoro-6-iodo-2-methylbenzonitrile.
What is the SMILES notation for 3-fluoro-6-iodo-2-methylbenzonitrile?
The canonical SMILES for 3-fluoro-6-iodo-2-methylbenzonitrile is Cc1c(F)ccc(I)c1C#N.
What is the InChIKey of 3-fluoro-6-iodo-2-methylbenzonitrile?
The InChIKey is WBSRMZJGXRZBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5FIN/c1-5-6(4-11)8(10)3-2-7(5)9/h2-3H,1H3.
What are the key properties of 3-fluoro-6-iodo-2-methylbenzonitrile?
3-fluoro-6-iodo-2-methylbenzonitrile has a molecular weight of 261.04 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-iodo-2-methylbenzonitrile is sourced from PubChem (CID 154845403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).