4,5-ditert-butyl-1-fluoronaphthalene

C18H23F — CID 162194038

IUPAC4,5-ditert-butyl-1-fluoronaphthalene
SMILESCC(C)(C)c1cccc2c(F)ccc(C(C)(C)C)c12
InChIInChI=1S/C18H23F/c1-17(2,3)13-9-7-8-12-15(19)11-10-14(16(12)13)18(4,5)6/h7-11H,1-6H3
InChIKeyDVGCNVKJXKWNEC-UHFFFAOYSA-N
MW258.38 g/mol
LogP5.57
Rot. Bonds

About 4,5-ditert-butyl-1-fluoronaphthalene

4,5-ditert-butyl-1-fluoronaphthalene (PubChem CID 162194038) has the molecular formula C18H23F and a molecular weight of 258.38 g/mol. Its IUPAC name is 4,5-ditert-butyl-1-fluoronaphthalene.

Molecular Properties

Compound Name4,5-ditert-butyl-1-fluoronaphthalene
PubChem CID162194038
Molecular FormulaC18H23F
Molecular Weight258.38 g/mol
Exact Mass258.18
IUPAC Name4,5-ditert-butyl-1-fluoronaphthalene
SMILESCC(C)(C)c1cccc2c(F)ccc(C(C)(C)C)c12
InChIInChI=1S/C18H23F/c1-17(2,3)13-9-7-8-12-15(19)11-10-14(16(12)13)18(4,5)6/h7-11H,1-6H3
InChIKeyDVGCNVKJXKWNEC-UHFFFAOYSA-N
XLogP5.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.38
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-1-fluoronaphthalene?
The IUPAC name of 4,5-ditert-butyl-1-fluoronaphthalene (CID 162194038) is 4,5-ditert-butyl-1-fluoronaphthalene.
What is the SMILES notation for 4,5-ditert-butyl-1-fluoronaphthalene?
The canonical SMILES for 4,5-ditert-butyl-1-fluoronaphthalene is CC(C)(C)c1cccc2c(F)ccc(C(C)(C)C)c12.
What is the InChIKey of 4,5-ditert-butyl-1-fluoronaphthalene?
The InChIKey is DVGCNVKJXKWNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F/c1-17(2,3)13-9-7-8-12-15(19)11-10-14(16(12)13)18(4,5)6/h7-11H,1-6H3.
What are the key properties of 4,5-ditert-butyl-1-fluoronaphthalene?
4,5-ditert-butyl-1-fluoronaphthalene has a molecular weight of 258.38 g/mol, XLogP of 5.57, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-1-fluoronaphthalene is sourced from PubChem (CID 162194038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).