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

C10H11F5 — CID 162616932

IUPAC3-(1,1-difluoroethyl)-5-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1C=C(C(C)(F)F)C=C(C(F)(F)F)C1
InChIInChI=1S/C10H11F5/c1-6-3-7(9(2,11)12)5-8(4-6)10(13,14)15/h3,5-6H,4H2,1-2H3
InChIKeyFHTITNJBZOEMPT-UHFFFAOYSA-N
MW226.19 g/mol
LogP4.10
Rot. Bonds1

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

3-(1,1-difluoroethyl)-5-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 162616932) has the molecular formula C10H11F5 and a molecular weight of 226.19 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-5-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-5-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID162616932
Molecular FormulaC10H11F5
Molecular Weight226.19 g/mol
Exact Mass226.08
IUPAC Name3-(1,1-difluoroethyl)-5-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC1C=C(C(C)(F)F)C=C(C(F)(F)F)C1
InChIInChI=1S/C10H11F5/c1-6-3-7(9(2,11)12)5-8(4-6)10(13,14)15/h3,5-6H,4H2,1-2H3
InChIKeyFHTITNJBZOEMPT-UHFFFAOYSA-N
XLogP4.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-5-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 3-(1,1-difluoroethyl)-5-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene (CID 162616932) is 3-(1,1-difluoroethyl)-5-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 3-(1,1-difluoroethyl)-5-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 3-(1,1-difluoroethyl)-5-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene is CC1C=C(C(C)(F)F)C=C(C(F)(F)F)C1.
What is the InChIKey of 3-(1,1-difluoroethyl)-5-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is FHTITNJBZOEMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F5/c1-6-3-7(9(2,11)12)5-8(4-6)10(13,14)15/h3,5-6H,4H2,1-2H3.
What are the key properties of 3-(1,1-difluoroethyl)-5-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
3-(1,1-difluoroethyl)-5-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 226.19 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-5-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 162616932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).