6-tert-butyl-2,5-bis(trifluoromethyl)cyclohexa-1,3-diene

C12H14F6 — CID 134486006

IUPAC6-tert-butyl-2,5-bis(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC(C)(C)C1C=C(C(F)(F)F)C=CC1C(F)(F)F
InChIInChI=1S/C12H14F6/c1-10(2,3)9-6-7(11(13,14)15)4-5-8(9)12(16,17)18/h4-6,8-9H,1-3H3
InChIKeyPLSLGCSUGDRDOG-UHFFFAOYSA-N
MW272.23 g/mol
LogP4.89
Rot. Bonds

About 6-tert-butyl-2,5-bis(trifluoromethyl)cyclohexa-1,3-diene

6-tert-butyl-2,5-bis(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 134486006) has the molecular formula C12H14F6 and a molecular weight of 272.23 g/mol. Its IUPAC name is 6-tert-butyl-2,5-bis(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name6-tert-butyl-2,5-bis(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID134486006
Molecular FormulaC12H14F6
Molecular Weight272.23 g/mol
Exact Mass272.10
IUPAC Name6-tert-butyl-2,5-bis(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC(C)(C)C1C=C(C(F)(F)F)C=CC1C(F)(F)F
InChIInChI=1S/C12H14F6/c1-10(2,3)9-6-7(11(13,14)15)4-5-8(9)12(16,17)18/h4-6,8-9H,1-3H3
InChIKeyPLSLGCSUGDRDOG-UHFFFAOYSA-N
XLogP4.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 6-tert-butyl-2,5-bis(trifluoromethyl)cyclohexa-1,3-diene (CID 134486006) is 6-tert-butyl-2,5-bis(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 6-tert-butyl-2,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 6-tert-butyl-2,5-bis(trifluoromethyl)cyclohexa-1,3-diene is CC(C)(C)C1C=C(C(F)(F)F)C=CC1C(F)(F)F.
What is the InChIKey of 6-tert-butyl-2,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is PLSLGCSUGDRDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6/c1-10(2,3)9-6-7(11(13,14)15)4-5-8(9)12(16,17)18/h4-6,8-9H,1-3H3.
What are the key properties of 6-tert-butyl-2,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
6-tert-butyl-2,5-bis(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 272.23 g/mol, XLogP of 4.89, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2,5-bis(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 134486006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).