5-tert-butyl-2-cyclohexa-1,5-dien-1-yloxy-1,3-difluorocyclohexa-1,3-diene

C16H20F2O — CID 143512935

IUPAC5-tert-butyl-2-cyclohexa-1,5-dien-1-yloxy-1,3-difluorocyclohexa-1,3-diene
SMILESCC(C)(C)C1C=C(F)C(OC2=CCCC=C2)=C(F)C1
InChIInChI=1S/C16H20F2O/c1-16(2,3)11-9-13(17)15(14(18)10-11)19-12-7-5-4-6-8-12/h5,7-9,11H,4,6,10H2,1-3H3
InChIKeyNYDFSYVWGOSSLX-UHFFFAOYSA-N
MW266.33 g/mol
LogP5.34
Rot. Bonds2

About 5-tert-butyl-2-cyclohexa-1,5-dien-1-yloxy-1,3-difluorocyclohexa-1,3-diene

5-tert-butyl-2-cyclohexa-1,5-dien-1-yloxy-1,3-difluorocyclohexa-1,3-diene (PubChem CID 143512935) has the molecular formula C16H20F2O and a molecular weight of 266.33 g/mol. Its IUPAC name is 5-tert-butyl-2-cyclohexa-1,5-dien-1-yloxy-1,3-difluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-tert-butyl-2-cyclohexa-1,5-dien-1-yloxy-1,3-difluorocyclohexa-1,3-diene
PubChem CID143512935
Molecular FormulaC16H20F2O
Molecular Weight266.33 g/mol
Exact Mass266.15
IUPAC Name5-tert-butyl-2-cyclohexa-1,5-dien-1-yloxy-1,3-difluorocyclohexa-1,3-diene
SMILESCC(C)(C)C1C=C(F)C(OC2=CCCC=C2)=C(F)C1
InChIInChI=1S/C16H20F2O/c1-16(2,3)11-9-13(17)15(14(18)10-11)19-12-7-5-4-6-8-12/h5,7-9,11H,4,6,10H2,1-3H3
InChIKeyNYDFSYVWGOSSLX-UHFFFAOYSA-N
XLogP5.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.33
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-cyclohexa-1,5-dien-1-yloxy-1,3-difluorocyclohexa-1,3-diene?
The IUPAC name of 5-tert-butyl-2-cyclohexa-1,5-dien-1-yloxy-1,3-difluorocyclohexa-1,3-diene (CID 143512935) is 5-tert-butyl-2-cyclohexa-1,5-dien-1-yloxy-1,3-difluorocyclohexa-1,3-diene.
What is the SMILES notation for 5-tert-butyl-2-cyclohexa-1,5-dien-1-yloxy-1,3-difluorocyclohexa-1,3-diene?
The canonical SMILES for 5-tert-butyl-2-cyclohexa-1,5-dien-1-yloxy-1,3-difluorocyclohexa-1,3-diene is CC(C)(C)C1C=C(F)C(OC2=CCCC=C2)=C(F)C1.
What is the InChIKey of 5-tert-butyl-2-cyclohexa-1,5-dien-1-yloxy-1,3-difluorocyclohexa-1,3-diene?
The InChIKey is NYDFSYVWGOSSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2O/c1-16(2,3)11-9-13(17)15(14(18)10-11)19-12-7-5-4-6-8-12/h5,7-9,11H,4,6,10H2,1-3H3.
What are the key properties of 5-tert-butyl-2-cyclohexa-1,5-dien-1-yloxy-1,3-difluorocyclohexa-1,3-diene?
5-tert-butyl-2-cyclohexa-1,5-dien-1-yloxy-1,3-difluorocyclohexa-1,3-diene has a molecular weight of 266.33 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-cyclohexa-1,5-dien-1-yloxy-1,3-difluorocyclohexa-1,3-diene is sourced from PubChem (CID 143512935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).