5-(chloromethyl)-2-fluoro-6-methylcyclohexa-1,3-diene

C8H10ClF — CID 141133416

IUPAC5-(chloromethyl)-2-fluoro-6-methylcyclohexa-1,3-diene
SMILESCC1C=C(F)C=CC1CCl
InChIInChI=1S/C8H10ClF/c1-6-4-8(10)3-2-7(6)5-9/h2-4,6-7H,5H2,1H3
InChIKeyIKZIRQFICMYIIF-UHFFFAOYSA-N
MW160.62 g/mol
LogP2.90
Rot. Bonds1

About 5-(chloromethyl)-2-fluoro-6-methylcyclohexa-1,3-diene

5-(chloromethyl)-2-fluoro-6-methylcyclohexa-1,3-diene (PubChem CID 141133416) has the molecular formula C8H10ClF and a molecular weight of 160.62 g/mol. Its IUPAC name is 5-(chloromethyl)-2-fluoro-6-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(chloromethyl)-2-fluoro-6-methylcyclohexa-1,3-diene
PubChem CID141133416
Molecular FormulaC8H10ClF
Molecular Weight160.62 g/mol
Exact Mass160.05
IUPAC Name5-(chloromethyl)-2-fluoro-6-methylcyclohexa-1,3-diene
SMILESCC1C=C(F)C=CC1CCl
InChIInChI=1S/C8H10ClF/c1-6-4-8(10)3-2-7(6)5-9/h2-4,6-7H,5H2,1H3
InChIKeyIKZIRQFICMYIIF-UHFFFAOYSA-N
XLogP2.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.62
LogP ≤ 52.90
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 5-(chloromethyl)-2-fluoro-6-methylcyclohexa-1,3-diene?
The IUPAC name of 5-(chloromethyl)-2-fluoro-6-methylcyclohexa-1,3-diene (CID 141133416) is 5-(chloromethyl)-2-fluoro-6-methylcyclohexa-1,3-diene.
What is the SMILES notation for 5-(chloromethyl)-2-fluoro-6-methylcyclohexa-1,3-diene?
The canonical SMILES for 5-(chloromethyl)-2-fluoro-6-methylcyclohexa-1,3-diene is CC1C=C(F)C=CC1CCl.
What is the InChIKey of 5-(chloromethyl)-2-fluoro-6-methylcyclohexa-1,3-diene?
The InChIKey is IKZIRQFICMYIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClF/c1-6-4-8(10)3-2-7(6)5-9/h2-4,6-7H,5H2,1H3.
What are the key properties of 5-(chloromethyl)-2-fluoro-6-methylcyclohexa-1,3-diene?
5-(chloromethyl)-2-fluoro-6-methylcyclohexa-1,3-diene has a molecular weight of 160.62 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-fluoro-6-methylcyclohexa-1,3-diene is sourced from PubChem (CID 141133416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).