2-(chloromethyl)-1-fluoro-3-methylbenzene

C8H8ClF — CID 21162811

IUPAC2-(chloromethyl)-1-fluoro-3-methylbenzene
SMILESCc1cccc(F)c1CCl
InChIInChI=1S/C8H8ClF/c1-6-3-2-4-8(10)7(6)5-9/h2-4H,5H2,1H3
InChIKeyGGJVGJOFFKFBTQ-UHFFFAOYSA-N
MW158.60 g/mol
LogP2.87
Rot. Bonds1

About 2-(chloromethyl)-1-fluoro-3-methylbenzene

2-(chloromethyl)-1-fluoro-3-methylbenzene (PubChem CID 21162811) has the molecular formula C8H8ClF and a molecular weight of 158.60 g/mol. Its IUPAC name is 2-(chloromethyl)-1-fluoro-3-methylbenzene.

Molecular Properties

Compound Name2-(chloromethyl)-1-fluoro-3-methylbenzene
PubChem CID21162811
Molecular FormulaC8H8ClF
Molecular Weight158.60 g/mol
Exact Mass158.03
IUPAC Name2-(chloromethyl)-1-fluoro-3-methylbenzene
SMILESCc1cccc(F)c1CCl
InChIInChI=1S/C8H8ClF/c1-6-3-2-4-8(10)7(6)5-9/h2-4H,5H2,1H3
InChIKeyGGJVGJOFFKFBTQ-UHFFFAOYSA-N
XLogP2.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.60
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-fluoro-3-methylbenzene?
The IUPAC name of 2-(chloromethyl)-1-fluoro-3-methylbenzene (CID 21162811) is 2-(chloromethyl)-1-fluoro-3-methylbenzene.
What is the SMILES notation for 2-(chloromethyl)-1-fluoro-3-methylbenzene?
The canonical SMILES for 2-(chloromethyl)-1-fluoro-3-methylbenzene is Cc1cccc(F)c1CCl.
What is the InChIKey of 2-(chloromethyl)-1-fluoro-3-methylbenzene?
The InChIKey is GGJVGJOFFKFBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF/c1-6-3-2-4-8(10)7(6)5-9/h2-4H,5H2,1H3.
What are the key properties of 2-(chloromethyl)-1-fluoro-3-methylbenzene?
2-(chloromethyl)-1-fluoro-3-methylbenzene has a molecular weight of 158.60 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-fluoro-3-methylbenzene is sourced from PubChem (CID 21162811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).