tert-butylcyclohexane;3-tert-butyl-1,1-difluorocyclobutane;4-tert-butyl-1,1-difluorocyclohexane;1-tert-butyl-3-fluorocyclobutane

C36H67F5 — CID 157079899

IUPACtert-butylcyclohexane;3-tert-butyl-1,1-difluorocyclobutane;4-tert-butyl-1,1-difluorocyclohexane;1-tert-butyl-3-fluorocyclobutane
SMILESCC(C)(C)C1CC(F)(F)C1.CC(C)(C)C1CC(F)C1.CC(C)(C)C1CCC(F)(F)CC1.CC(C)(C)C1CCCCC1
InChIInChI=1S/C10H18F2.C10H20.C8H14F2.C8H15F/c1-9(2,3)8-4-6-10(11,12)7-5-8;1-10(2,3)9-7-5-4-6-8-9;1-7(2,3)6-4-8(9,10)5-6;1-8(2,3)6-4-7(9)5-6/h8H,4-7H2,1-3H3;9H,4-8H2,1-3H3;6H,4-5H2,1-3H3;6-7H,4-5H2,1-3H3
InChIKeyADKLZMGEOSLDNA-UHFFFAOYSA-N
MW594.92 g/mol
LogP13.33
Rot. Bonds

About tert-butylcyclohexane;3-tert-butyl-1,1-difluorocyclobutane;4-tert-butyl-1,1-difluorocyclohexane;1-tert-butyl-3-fluorocyclobutane

tert-butylcyclohexane;3-tert-butyl-1,1-difluorocyclobutane;4-tert-butyl-1,1-difluorocyclohexane;1-tert-butyl-3-fluorocyclobutane (PubChem CID 157079899) has the molecular formula C36H67F5 and a molecular weight of 594.92 g/mol. Its IUPAC name is tert-butylcyclohexane;3-tert-butyl-1,1-difluorocyclobutane;4-tert-butyl-1,1-difluorocyclohexane;1-tert-butyl-3-fluorocyclobutane.

Molecular Properties

Compound Nametert-butylcyclohexane;3-tert-butyl-1,1-difluorocyclobutane;4-tert-butyl-1,1-difluorocyclohexane;1-tert-butyl-3-fluorocyclobutane
PubChem CID157079899
Molecular FormulaC36H67F5
Molecular Weight594.92 g/mol
Exact Mass594.52
IUPAC Nametert-butylcyclohexane;3-tert-butyl-1,1-difluorocyclobutane;4-tert-butyl-1,1-difluorocyclohexane;1-tert-butyl-3-fluorocyclobutane
SMILESCC(C)(C)C1CC(F)(F)C1.CC(C)(C)C1CC(F)C1.CC(C)(C)C1CCC(F)(F)CC1.CC(C)(C)C1CCCCC1
InChIInChI=1S/C10H18F2.C10H20.C8H14F2.C8H15F/c1-9(2,3)8-4-6-10(11,12)7-5-8;1-10(2,3)9-7-5-4-6-8-9;1-7(2,3)6-4-8(9,10)5-6;1-8(2,3)6-4-7(9)5-6/h8H,4-7H2,1-3H3;9H,4-8H2,1-3H3;6H,4-5H2,1-3H3;6-7H,4-5H2,1-3H3
InChIKeyADKLZMGEOSLDNA-UHFFFAOYSA-N
XLogP13.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.92
LogP ≤ 513.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze tert-butylcyclohexane;3-tert-butyl-1,1-difluorocyclobutane;4-tert-butyl-1,1-difluorocyclohexane;1-tert-butyl-3-fluorocyclobutane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butylcyclohexane;3-tert-butyl-1,1-difluorocyclobutane;4-tert-butyl-1,1-difluorocyclohexane;1-tert-butyl-3-fluorocyclobutane?
The IUPAC name of tert-butylcyclohexane;3-tert-butyl-1,1-difluorocyclobutane;4-tert-butyl-1,1-difluorocyclohexane;1-tert-butyl-3-fluorocyclobutane (CID 157079899) is tert-butylcyclohexane;3-tert-butyl-1,1-difluorocyclobutane;4-tert-butyl-1,1-difluorocyclohexane;1-tert-butyl-3-fluorocyclobutane.
What is the SMILES notation for tert-butylcyclohexane;3-tert-butyl-1,1-difluorocyclobutane;4-tert-butyl-1,1-difluorocyclohexane;1-tert-butyl-3-fluorocyclobutane?
The canonical SMILES for tert-butylcyclohexane;3-tert-butyl-1,1-difluorocyclobutane;4-tert-butyl-1,1-difluorocyclohexane;1-tert-butyl-3-fluorocyclobutane is CC(C)(C)C1CC(F)(F)C1.CC(C)(C)C1CC(F)C1.CC(C)(C)C1CCC(F)(F)CC1.CC(C)(C)C1CCCCC1.
What is the InChIKey of tert-butylcyclohexane;3-tert-butyl-1,1-difluorocyclobutane;4-tert-butyl-1,1-difluorocyclohexane;1-tert-butyl-3-fluorocyclobutane?
The InChIKey is ADKLZMGEOSLDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2.C10H20.C8H14F2.C8H15F/c1-9(2,3)8-4-6-10(11,12)7-5-8;1-10(2,3)9-7-5-4-6-8-9;1-7(2,3)6-4-8(9,10)5-6;1-8(2,3)6-4-7(9)5-6/h8H,4-7H2,1-3H3;9H,4-8H2,1-3H3;6H,4-5H2,1-3H3;6-7H,4-5H2,1-3H3.
What are the key properties of tert-butylcyclohexane;3-tert-butyl-1,1-difluorocyclobutane;4-tert-butyl-1,1-difluorocyclohexane;1-tert-butyl-3-fluorocyclobutane?
tert-butylcyclohexane;3-tert-butyl-1,1-difluorocyclobutane;4-tert-butyl-1,1-difluorocyclohexane;1-tert-butyl-3-fluorocyclobutane has a molecular weight of 594.92 g/mol, XLogP of 13.33, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylcyclohexane;3-tert-butyl-1,1-difluorocyclobutane;4-tert-butyl-1,1-difluorocyclohexane;1-tert-butyl-3-fluorocyclobutane is sourced from PubChem (CID 157079899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).