1-fluoro-5-(trifluoromethoxy)-3-(trifluoromethyl)cyclohexa-1,3-diene

C8H5F7O — CID 173207252

IUPAC1-fluoro-5-(trifluoromethoxy)-3-(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC1=CC(C(F)(F)F)=CC(OC(F)(F)F)C1
InChIInChI=1S/C8H5F7O/c9-5-1-4(7(10,11)12)2-6(3-5)16-8(13,14)15/h1-2,6H,3H2
InChIKeyDTUGAQXIWSUEJF-UHFFFAOYSA-N
MW250.11 g/mol
LogP3.64
Rot. Bonds1

About 1-fluoro-5-(trifluoromethoxy)-3-(trifluoromethyl)cyclohexa-1,3-diene

1-fluoro-5-(trifluoromethoxy)-3-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 173207252) has the molecular formula C8H5F7O and a molecular weight of 250.11 g/mol. Its IUPAC name is 1-fluoro-5-(trifluoromethoxy)-3-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-fluoro-5-(trifluoromethoxy)-3-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID173207252
Molecular FormulaC8H5F7O
Molecular Weight250.11 g/mol
Exact Mass250.02
IUPAC Name1-fluoro-5-(trifluoromethoxy)-3-(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC1=CC(C(F)(F)F)=CC(OC(F)(F)F)C1
InChIInChI=1S/C8H5F7O/c9-5-1-4(7(10,11)12)2-6(3-5)16-8(13,14)15/h1-2,6H,3H2
InChIKeyDTUGAQXIWSUEJF-UHFFFAOYSA-N
XLogP3.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.11
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-5-(trifluoromethoxy)-3-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-fluoro-5-(trifluoromethoxy)-3-(trifluoromethyl)cyclohexa-1,3-diene (CID 173207252) is 1-fluoro-5-(trifluoromethoxy)-3-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-fluoro-5-(trifluoromethoxy)-3-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-fluoro-5-(trifluoromethoxy)-3-(trifluoromethyl)cyclohexa-1,3-diene is FC1=CC(C(F)(F)F)=CC(OC(F)(F)F)C1.
What is the InChIKey of 1-fluoro-5-(trifluoromethoxy)-3-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is DTUGAQXIWSUEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F7O/c9-5-1-4(7(10,11)12)2-6(3-5)16-8(13,14)15/h1-2,6H,3H2.
What are the key properties of 1-fluoro-5-(trifluoromethoxy)-3-(trifluoromethyl)cyclohexa-1,3-diene?
1-fluoro-5-(trifluoromethoxy)-3-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 250.11 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-5-(trifluoromethoxy)-3-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 173207252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).