3-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1-fluoro-7-methylnaphthalene

C20H17F3 — CID 166874449

IUPAC3-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1-fluoro-7-methylnaphthalene
SMILESCc1cc(F)c(CCc2cc(F)c3cc(C)ccc3c2)c(F)c1
InChIInChI=1S/C20H17F3/c1-12-3-5-15-10-14(11-20(23)17(15)7-12)4-6-16-18(21)8-13(2)9-19(16)22/h3,5,7-11H,4,6H2,1-2H3
InChIKeyLEKBYGJFYPJRKJ-UHFFFAOYSA-N
MW314.35 g/mol
LogP5.66
Rot. Bonds3

About 3-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1-fluoro-7-methylnaphthalene

3-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1-fluoro-7-methylnaphthalene (PubChem CID 166874449) has the molecular formula C20H17F3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 3-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1-fluoro-7-methylnaphthalene.

Molecular Properties

Compound Name3-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1-fluoro-7-methylnaphthalene
PubChem CID166874449
Molecular FormulaC20H17F3
Molecular Weight314.35 g/mol
Exact Mass314.13
IUPAC Name3-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1-fluoro-7-methylnaphthalene
SMILESCc1cc(F)c(CCc2cc(F)c3cc(C)ccc3c2)c(F)c1
InChIInChI=1S/C20H17F3/c1-12-3-5-15-10-14(11-20(23)17(15)7-12)4-6-16-18(21)8-13(2)9-19(16)22/h3,5,7-11H,4,6H2,1-2H3
InChIKeyLEKBYGJFYPJRKJ-UHFFFAOYSA-N
XLogP5.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.35
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1-fluoro-7-methylnaphthalene?
The IUPAC name of 3-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1-fluoro-7-methylnaphthalene (CID 166874449) is 3-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1-fluoro-7-methylnaphthalene.
What is the SMILES notation for 3-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1-fluoro-7-methylnaphthalene?
The canonical SMILES for 3-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1-fluoro-7-methylnaphthalene is Cc1cc(F)c(CCc2cc(F)c3cc(C)ccc3c2)c(F)c1.
What is the InChIKey of 3-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1-fluoro-7-methylnaphthalene?
The InChIKey is LEKBYGJFYPJRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3/c1-12-3-5-15-10-14(11-20(23)17(15)7-12)4-6-16-18(21)8-13(2)9-19(16)22/h3,5,7-11H,4,6H2,1-2H3.
What are the key properties of 3-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1-fluoro-7-methylnaphthalene?
3-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1-fluoro-7-methylnaphthalene has a molecular weight of 314.35 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1-fluoro-7-methylnaphthalene is sourced from PubChem (CID 166874449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).