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

C8H8F4 — CID 130370430

IUPAC3-fluoro-1-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1=CC(F)=CC(C(F)(F)F)C1
InChIInChI=1S/C8H8F4/c1-5-2-6(8(10,11)12)4-7(9)3-5/h3-4,6H,2H2,1H3
InChIKeyUTAFIZQHGAXXLP-UHFFFAOYSA-N
MW180.14 g/mol
LogP3.37
Rot. Bonds

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

3-fluoro-1-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 130370430) has the molecular formula C8H8F4 and a molecular weight of 180.14 g/mol. Its IUPAC name is 3-fluoro-1-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name3-fluoro-1-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID130370430
Molecular FormulaC8H8F4
Molecular Weight180.14 g/mol
Exact Mass180.06
IUPAC Name3-fluoro-1-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1=CC(F)=CC(C(F)(F)F)C1
InChIInChI=1S/C8H8F4/c1-5-2-6(8(10,11)12)4-7(9)3-5/h3-4,6H,2H2,1H3
InChIKeyUTAFIZQHGAXXLP-UHFFFAOYSA-N
XLogP3.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.14
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 3-fluoro-1-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene (CID 130370430) is 3-fluoro-1-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 3-fluoro-1-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 3-fluoro-1-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene is CC1=CC(F)=CC(C(F)(F)F)C1.
What is the InChIKey of 3-fluoro-1-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is UTAFIZQHGAXXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F4/c1-5-2-6(8(10,11)12)4-7(9)3-5/h3-4,6H,2H2,1H3.
What are the key properties of 3-fluoro-1-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene?
3-fluoro-1-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 180.14 g/mol, XLogP of 3.37, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 130370430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).