3,6-ditert-butyl-4,5-difluorocyclohexa-3,5-diene-1,2-diimine

C14H20F2N2 — CID 126685667

IUPAC3,6-ditert-butyl-4,5-difluorocyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1/C(C(C)(C)C)=C(F)C(F)=C(C(C)(C)C)/C1=N/[H]
InChIInChI=1S/C14H20F2N2/c1-13(2,3)7-9(15)10(16)8(14(4,5)6)12(18)11(7)17/h17-18H,1-6H3/b17-11-,18-12-
InChIKeyUHVYPVBHJDEIOE-WHYMJUELSA-N
MW254.32 g/mol
LogP4.58
Rot. Bonds

About 3,6-ditert-butyl-4,5-difluorocyclohexa-3,5-diene-1,2-diimine

3,6-ditert-butyl-4,5-difluorocyclohexa-3,5-diene-1,2-diimine (PubChem CID 126685667) has the molecular formula C14H20F2N2 and a molecular weight of 254.32 g/mol. Its IUPAC name is 3,6-ditert-butyl-4,5-difluorocyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name3,6-ditert-butyl-4,5-difluorocyclohexa-3,5-diene-1,2-diimine
PubChem CID126685667
Molecular FormulaC14H20F2N2
Molecular Weight254.32 g/mol
Exact Mass254.16
IUPAC Name3,6-ditert-butyl-4,5-difluorocyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1/C(C(C)(C)C)=C(F)C(F)=C(C(C)(C)C)/C1=N/[H]
InChIInChI=1S/C14H20F2N2/c1-13(2,3)7-9(15)10(16)8(14(4,5)6)12(18)11(7)17/h17-18H,1-6H3/b17-11-,18-12-
InChIKeyUHVYPVBHJDEIOE-WHYMJUELSA-N
XLogP4.58
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-4,5-difluorocyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 3,6-ditert-butyl-4,5-difluorocyclohexa-3,5-diene-1,2-diimine (CID 126685667) is 3,6-ditert-butyl-4,5-difluorocyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 3,6-ditert-butyl-4,5-difluorocyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 3,6-ditert-butyl-4,5-difluorocyclohexa-3,5-diene-1,2-diimine is [H]/N=C1/C(C(C)(C)C)=C(F)C(F)=C(C(C)(C)C)/C1=N/[H].
What is the InChIKey of 3,6-ditert-butyl-4,5-difluorocyclohexa-3,5-diene-1,2-diimine?
The InChIKey is UHVYPVBHJDEIOE-WHYMJUELSA-N. The full InChI is InChI=1S/C14H20F2N2/c1-13(2,3)7-9(15)10(16)8(14(4,5)6)12(18)11(7)17/h17-18H,1-6H3/b17-11-,18-12-.
What are the key properties of 3,6-ditert-butyl-4,5-difluorocyclohexa-3,5-diene-1,2-diimine?
3,6-ditert-butyl-4,5-difluorocyclohexa-3,5-diene-1,2-diimine has a molecular weight of 254.32 g/mol, XLogP of 4.58, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-4,5-difluorocyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 126685667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).