1,3-difluoro-2,6-dimethylnaphthalene;bis(1,4-difluoro-2,6-dimethylnaphthalene);1,7-difluoro-2,6-dimethylnaphthalene

C48H40F8 — CID 162198404

IUPAC1,3-difluoro-2,6-dimethylnaphthalene;bis(1,4-difluoro-2,6-dimethylnaphthalene);1,7-difluoro-2,6-dimethylnaphthalene
SMILESCc1cc2ccc(C)c(F)c2cc1F.Cc1ccc2c(F)c(C)c(F)cc2c1.Cc1ccc2c(F)c(C)cc(F)c2c1.Cc1ccc2c(F)c(C)cc(F)c2c1
InChIInChI=1S/4C12H10F2/c1-7-3-4-9-5-8(2)11(13)6-10(9)12(7)14;1-7-3-4-10-9(5-7)6-11(13)8(2)12(10)14;2*1-7-3-4-9-10(5-7)11(13)6-8(2)12(9)14/h4*3-6H,1-2H3
InChIKeyZRGHIVHGWMTZAO-UHFFFAOYSA-N
MW768.83 g/mol
LogP14.94
Rot. Bonds

About 1,3-difluoro-2,6-dimethylnaphthalene;bis(1,4-difluoro-2,6-dimethylnaphthalene);1,7-difluoro-2,6-dimethylnaphthalene

1,3-difluoro-2,6-dimethylnaphthalene;bis(1,4-difluoro-2,6-dimethylnaphthalene);1,7-difluoro-2,6-dimethylnaphthalene (PubChem CID 162198404) has the molecular formula C48H40F8 and a molecular weight of 768.83 g/mol. Its IUPAC name is 1,3-difluoro-2,6-dimethylnaphthalene;bis(1,4-difluoro-2,6-dimethylnaphthalene);1,7-difluoro-2,6-dimethylnaphthalene.

Molecular Properties

Compound Name1,3-difluoro-2,6-dimethylnaphthalene;bis(1,4-difluoro-2,6-dimethylnaphthalene);1,7-difluoro-2,6-dimethylnaphthalene
PubChem CID162198404
Molecular FormulaC48H40F8
Molecular Weight768.83 g/mol
Exact Mass768.30
IUPAC Name1,3-difluoro-2,6-dimethylnaphthalene;bis(1,4-difluoro-2,6-dimethylnaphthalene);1,7-difluoro-2,6-dimethylnaphthalene
SMILESCc1cc2ccc(C)c(F)c2cc1F.Cc1ccc2c(F)c(C)c(F)cc2c1.Cc1ccc2c(F)c(C)cc(F)c2c1.Cc1ccc2c(F)c(C)cc(F)c2c1
InChIInChI=1S/4C12H10F2/c1-7-3-4-9-5-8(2)11(13)6-10(9)12(7)14;1-7-3-4-10-9(5-7)6-11(13)8(2)12(10)14;2*1-7-3-4-9-10(5-7)11(13)6-8(2)12(9)14/h4*3-6H,1-2H3
InChIKeyZRGHIVHGWMTZAO-UHFFFAOYSA-N
XLogP14.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.83
LogP ≤ 514.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2-difluoro-3,7-dimethylnaphthalene;1,3-difluoro-2,6-dimethylnaphthalene;1,4-difluoro-2,6-dimethylnaphthalene;bis(1,5-difluoro-2,6-dimethylnaphthalene);1,5-difluoro-3,7-dimethylnaphthalene;1,7-difluoro-2,6-dimethylnaphthalene;2,6-difluoro-3,7-dimethylnaphthalene;1,3,8-trifluoro-2,6-dimethylnaphthalene
CID 158846936
1,3-difluoro-2,6-dimethylnaphthalene;1-fluoro-2,6-dimethylnaphthalene;1,3,8-trifluoro-2,6-dimethylnaphthalene
CID 159577339
1,3-difluoro-2,5-dimethylbenzene;1,3-difluoro-2,6-dimethylnaphthalene;1,6-difluoro-3,7-dimethylnaphthalene;1,8-difluoro-2,6-dimethylnaphthalene;1,4-dimethylcyclohexane;2,6-dimethylnaphthalene;2-fluoro-1,4-dimethylbenzene;1-fluoro-2,6-dimethylnaphthalene;1-fluoro-3,7-dimethylnaphthalene;3-fluoro-2,6-dimethylnaphthalene;1,4-xylene
CID 160531660
1-fluoro-2,7-dimethylphenanthrene
CID 21032854
1,3-difluoro-2,6-dimethylnaphthalene;1,3,8-trifluoro-2,6-dimethylnaphthalene
CID 159450283
1,3-difluoro-2,5-dimethylbenzene;2-fluoro-1,4-dimethylbenzene;1,3,4-trifluoro-2,5-dimethylbenzene
CID 160856568
1-fluoro-2,7-dimethyl-9,10-dihydrophenanthrene;3-fluoro-2,7-dimethylphenanthrene
CID 142043259
3-chloro-1-fluoro-2,7-dimethylnaphthalene
CID 146207185
1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;1,2-difluoro-3,7-dimethylnaphthalene;1,3-difluoro-2,6-dimethylnaphthalene;1,4-dimethylcyclohexane;2,5-dimethyl-1,3-dioxane;2,6-dimethylnaphthalene;2,5-dimethyloxane;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1-fluoro-2,6-dimethylnaphthalene;1,2,8-trifluoro-3,7-dimethylnaphthalene;1,3,8-trifluoro-2,6-dimethylnaphthalene;bis(1,2,4-trimethylbenzene);1,4-xylene
CID 160948097
(5,7-difluoro-6-methylnaphthalen-2-yl) hypofluorite
CID 144604583
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1-fluoro-6-methylnaphthalene
CID 23565864
1,3-difluoro-2,5-dimethylbenzene;2-fluoro-1,4-dimethylbenzene
CID 91513157

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2,6-dimethylnaphthalene;bis(1,4-difluoro-2,6-dimethylnaphthalene);1,7-difluoro-2,6-dimethylnaphthalene?
The IUPAC name of 1,3-difluoro-2,6-dimethylnaphthalene;bis(1,4-difluoro-2,6-dimethylnaphthalene);1,7-difluoro-2,6-dimethylnaphthalene (CID 162198404) is 1,3-difluoro-2,6-dimethylnaphthalene;bis(1,4-difluoro-2,6-dimethylnaphthalene);1,7-difluoro-2,6-dimethylnaphthalene.
What is the SMILES notation for 1,3-difluoro-2,6-dimethylnaphthalene;bis(1,4-difluoro-2,6-dimethylnaphthalene);1,7-difluoro-2,6-dimethylnaphthalene?
The canonical SMILES for 1,3-difluoro-2,6-dimethylnaphthalene;bis(1,4-difluoro-2,6-dimethylnaphthalene);1,7-difluoro-2,6-dimethylnaphthalene is Cc1cc2ccc(C)c(F)c2cc1F.Cc1ccc2c(F)c(C)c(F)cc2c1.Cc1ccc2c(F)c(C)cc(F)c2c1.Cc1ccc2c(F)c(C)cc(F)c2c1.
What is the InChIKey of 1,3-difluoro-2,6-dimethylnaphthalene;bis(1,4-difluoro-2,6-dimethylnaphthalene);1,7-difluoro-2,6-dimethylnaphthalene?
The InChIKey is ZRGHIVHGWMTZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/4C12H10F2/c1-7-3-4-9-5-8(2)11(13)6-10(9)12(7)14;1-7-3-4-10-9(5-7)6-11(13)8(2)12(10)14;2*1-7-3-4-9-10(5-7)11(13)6-8(2)12(9)14/h4*3-6H,1-2H3.
What are the key properties of 1,3-difluoro-2,6-dimethylnaphthalene;bis(1,4-difluoro-2,6-dimethylnaphthalene);1,7-difluoro-2,6-dimethylnaphthalene?
1,3-difluoro-2,6-dimethylnaphthalene;bis(1,4-difluoro-2,6-dimethylnaphthalene);1,7-difluoro-2,6-dimethylnaphthalene has a molecular weight of 768.83 g/mol, XLogP of 14.94, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2,6-dimethylnaphthalene;bis(1,4-difluoro-2,6-dimethylnaphthalene);1,7-difluoro-2,6-dimethylnaphthalene is sourced from PubChem (CID 162198404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).