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

C8H8ClF — CID 53403085

IUPAC1-(chloromethyl)-3-fluoro-2-methylbenzene
SMILESCc1c(F)cccc1CCl
InChIInChI=1S/C8H8ClF/c1-6-7(5-9)3-2-4-8(6)10/h2-4H,5H2,1H3
InChIKeySEMWNEYJOCWBSP-UHFFFAOYSA-N
MW158.60 g/mol
LogP2.87
Rot. Bonds1

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

1-(chloromethyl)-3-fluoro-2-methylbenzene (PubChem CID 53403085) has the molecular formula C8H8ClF and a molecular weight of 158.60 g/mol. Its IUPAC name is 1-(chloromethyl)-3-fluoro-2-methylbenzene.

Molecular Properties

Compound Name1-(chloromethyl)-3-fluoro-2-methylbenzene
PubChem CID53403085
Molecular FormulaC8H8ClF
Molecular Weight158.60 g/mol
Exact Mass158.03
IUPAC Name1-(chloromethyl)-3-fluoro-2-methylbenzene
SMILESCc1c(F)cccc1CCl
InChIInChI=1S/C8H8ClF/c1-6-7(5-9)3-2-4-8(6)10/h2-4H,5H2,1H3
InChIKeySEMWNEYJOCWBSP-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 1-(chloromethyl)-3-fluoro-2-methylbenzene?
The IUPAC name of 1-(chloromethyl)-3-fluoro-2-methylbenzene (CID 53403085) is 1-(chloromethyl)-3-fluoro-2-methylbenzene.
What is the SMILES notation for 1-(chloromethyl)-3-fluoro-2-methylbenzene?
The canonical SMILES for 1-(chloromethyl)-3-fluoro-2-methylbenzene is Cc1c(F)cccc1CCl.
What is the InChIKey of 1-(chloromethyl)-3-fluoro-2-methylbenzene?
The InChIKey is SEMWNEYJOCWBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF/c1-6-7(5-9)3-2-4-8(6)10/h2-4H,5H2,1H3.
What are the key properties of 1-(chloromethyl)-3-fluoro-2-methylbenzene?
1-(chloromethyl)-3-fluoro-2-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 1-(chloromethyl)-3-fluoro-2-methylbenzene is sourced from PubChem (CID 53403085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).