5-(chloromethyl)-2,5,6-trifluorocyclohexa-1,3-diene

C7H6ClF3 — CID 170782914

IUPAC5-(chloromethyl)-2,5,6-trifluorocyclohexa-1,3-diene
SMILESFC1=CC(F)C(F)(CCl)C=C1
InChIInChI=1S/C7H6ClF3/c8-4-7(11)2-1-5(9)3-6(7)10/h1-3,6H,4H2
InChIKeyXPPGRGQVXIJTEK-UHFFFAOYSA-N
MW182.57 g/mol
LogP2.69
Rot. Bonds1

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

5-(chloromethyl)-2,5,6-trifluorocyclohexa-1,3-diene (PubChem CID 170782914) has the molecular formula C7H6ClF3 and a molecular weight of 182.57 g/mol. Its IUPAC name is 5-(chloromethyl)-2,5,6-trifluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(chloromethyl)-2,5,6-trifluorocyclohexa-1,3-diene
PubChem CID170782914
Molecular FormulaC7H6ClF3
Molecular Weight182.57 g/mol
Exact Mass182.01
IUPAC Name5-(chloromethyl)-2,5,6-trifluorocyclohexa-1,3-diene
SMILESFC1=CC(F)C(F)(CCl)C=C1
InChIInChI=1S/C7H6ClF3/c8-4-7(11)2-1-5(9)3-6(7)10/h1-3,6H,4H2
InChIKeyXPPGRGQVXIJTEK-UHFFFAOYSA-N
XLogP2.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.57
LogP ≤ 52.69
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)-2,5,6-trifluorocyclohexa-1,3-diene?
The IUPAC name of 5-(chloromethyl)-2,5,6-trifluorocyclohexa-1,3-diene (CID 170782914) is 5-(chloromethyl)-2,5,6-trifluorocyclohexa-1,3-diene.
What is the SMILES notation for 5-(chloromethyl)-2,5,6-trifluorocyclohexa-1,3-diene?
The canonical SMILES for 5-(chloromethyl)-2,5,6-trifluorocyclohexa-1,3-diene is FC1=CC(F)C(F)(CCl)C=C1.
What is the InChIKey of 5-(chloromethyl)-2,5,6-trifluorocyclohexa-1,3-diene?
The InChIKey is XPPGRGQVXIJTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF3/c8-4-7(11)2-1-5(9)3-6(7)10/h1-3,6H,4H2.
What are the key properties of 5-(chloromethyl)-2,5,6-trifluorocyclohexa-1,3-diene?
5-(chloromethyl)-2,5,6-trifluorocyclohexa-1,3-diene has a molecular weight of 182.57 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2,5,6-trifluorocyclohexa-1,3-diene is sourced from PubChem (CID 170782914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).