1,3,5-tris(trifluoromethyl)cyclohexa-1,3-diene

C9H5F9 — CID 22021815

IUPAC1,3,5-tris(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1=CC(C(F)(F)F)CC(C(F)(F)F)=C1
InChIInChI=1S/C9H5F9/c10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9(16,17)18/h1-2,5H,3H2
InChIKeyNESJSJYEZHXEKH-UHFFFAOYSA-N
MW284.12 g/mol
LogP4.55
Rot. Bonds

About 1,3,5-tris(trifluoromethyl)cyclohexa-1,3-diene

1,3,5-tris(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 22021815) has the molecular formula C9H5F9 and a molecular weight of 284.12 g/mol. Its IUPAC name is 1,3,5-tris(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1,3,5-tris(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID22021815
Molecular FormulaC9H5F9
Molecular Weight284.12 g/mol
Exact Mass284.02
IUPAC Name1,3,5-tris(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1=CC(C(F)(F)F)CC(C(F)(F)F)=C1
InChIInChI=1S/C9H5F9/c10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9(16,17)18/h1-2,5H,3H2
InChIKeyNESJSJYEZHXEKH-UHFFFAOYSA-N
XLogP4.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.12
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1,3,5-tris(trifluoromethyl)cyclohexa-1,3-diene (CID 22021815) is 1,3,5-tris(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1,3,5-tris(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1,3,5-tris(trifluoromethyl)cyclohexa-1,3-diene is FC(F)(F)C1=CC(C(F)(F)F)CC(C(F)(F)F)=C1.
What is the InChIKey of 1,3,5-tris(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is NESJSJYEZHXEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F9/c10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9(16,17)18/h1-2,5H,3H2.
What are the key properties of 1,3,5-tris(trifluoromethyl)cyclohexa-1,3-diene?
1,3,5-tris(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 284.12 g/mol, XLogP of 4.55, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 22021815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).