3-(chloromethyl)-1,6-bis(trifluoromethyl)cyclohexa-1,3-diene

C9H7ClF6 — CID 89127657

IUPAC3-(chloromethyl)-1,6-bis(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1=CC(CCl)=CCC1C(F)(F)F
InChIInChI=1S/C9H7ClF6/c10-4-5-1-2-6(8(11,12)13)7(3-5)9(14,15)16/h1,3,6H,2,4H2
InChIKeyUZQJEPHPRAOASS-UHFFFAOYSA-N
MW264.60 g/mol
LogP4.22
Rot. Bonds1

About 3-(chloromethyl)-1,6-bis(trifluoromethyl)cyclohexa-1,3-diene

3-(chloromethyl)-1,6-bis(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 89127657) has the molecular formula C9H7ClF6 and a molecular weight of 264.60 g/mol. Its IUPAC name is 3-(chloromethyl)-1,6-bis(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name3-(chloromethyl)-1,6-bis(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID89127657
Molecular FormulaC9H7ClF6
Molecular Weight264.60 g/mol
Exact Mass264.01
IUPAC Name3-(chloromethyl)-1,6-bis(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1=CC(CCl)=CCC1C(F)(F)F
InChIInChI=1S/C9H7ClF6/c10-4-5-1-2-6(8(11,12)13)7(3-5)9(14,15)16/h1,3,6H,2,4H2
InChIKeyUZQJEPHPRAOASS-UHFFFAOYSA-N
XLogP4.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.60
LogP ≤ 54.22
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 3-(chloromethyl)-1,6-bis(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 3-(chloromethyl)-1,6-bis(trifluoromethyl)cyclohexa-1,3-diene (CID 89127657) is 3-(chloromethyl)-1,6-bis(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 3-(chloromethyl)-1,6-bis(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 3-(chloromethyl)-1,6-bis(trifluoromethyl)cyclohexa-1,3-diene is FC(F)(F)C1=CC(CCl)=CCC1C(F)(F)F.
What is the InChIKey of 3-(chloromethyl)-1,6-bis(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is UZQJEPHPRAOASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF6/c10-4-5-1-2-6(8(11,12)13)7(3-5)9(14,15)16/h1,3,6H,2,4H2.
What are the key properties of 3-(chloromethyl)-1,6-bis(trifluoromethyl)cyclohexa-1,3-diene?
3-(chloromethyl)-1,6-bis(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 264.60 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1,6-bis(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 89127657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).