1,2-ditert-butyl-4-fluoro-5-methylnaphthalene

C19H25F — CID 167671032

IUPAC1,2-ditert-butyl-4-fluoro-5-methylnaphthalene
SMILESCc1cccc2c(C(C)(C)C)c(C(C)(C)C)cc(F)c12
InChIInChI=1S/C19H25F/c1-12-9-8-10-13-16(12)15(20)11-14(18(2,3)4)17(13)19(5,6)7/h8-11H,1-7H3
InChIKeyHMTGLSWGERNITL-UHFFFAOYSA-N
MW272.41 g/mol
LogP5.88
Rot. Bonds

About 1,2-ditert-butyl-4-fluoro-5-methylnaphthalene

1,2-ditert-butyl-4-fluoro-5-methylnaphthalene (PubChem CID 167671032) has the molecular formula C19H25F and a molecular weight of 272.41 g/mol. Its IUPAC name is 1,2-ditert-butyl-4-fluoro-5-methylnaphthalene.

Molecular Properties

Compound Name1,2-ditert-butyl-4-fluoro-5-methylnaphthalene
PubChem CID167671032
Molecular FormulaC19H25F
Molecular Weight272.41 g/mol
Exact Mass272.19
IUPAC Name1,2-ditert-butyl-4-fluoro-5-methylnaphthalene
SMILESCc1cccc2c(C(C)(C)C)c(C(C)(C)C)cc(F)c12
InChIInChI=1S/C19H25F/c1-12-9-8-10-13-16(12)15(20)11-14(18(2,3)4)17(13)19(5,6)7/h8-11H,1-7H3
InChIKeyHMTGLSWGERNITL-UHFFFAOYSA-N
XLogP5.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.41
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butyl-4-fluoro-5-methylnaphthalene?
The IUPAC name of 1,2-ditert-butyl-4-fluoro-5-methylnaphthalene (CID 167671032) is 1,2-ditert-butyl-4-fluoro-5-methylnaphthalene.
What is the SMILES notation for 1,2-ditert-butyl-4-fluoro-5-methylnaphthalene?
The canonical SMILES for 1,2-ditert-butyl-4-fluoro-5-methylnaphthalene is Cc1cccc2c(C(C)(C)C)c(C(C)(C)C)cc(F)c12.
What is the InChIKey of 1,2-ditert-butyl-4-fluoro-5-methylnaphthalene?
The InChIKey is HMTGLSWGERNITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F/c1-12-9-8-10-13-16(12)15(20)11-14(18(2,3)4)17(13)19(5,6)7/h8-11H,1-7H3.
What are the key properties of 1,2-ditert-butyl-4-fluoro-5-methylnaphthalene?
1,2-ditert-butyl-4-fluoro-5-methylnaphthalene has a molecular weight of 272.41 g/mol, XLogP of 5.88, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butyl-4-fluoro-5-methylnaphthalene is sourced from PubChem (CID 167671032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).