1,3-difluoro-2,5-dimethylbenzene;1,3-difluoro-2,6-dimethylnaphthalene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;1,4-dimethylpiperidine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1-fluoro-2,6-dimethylnaphthalene

C66H87F6N3O3 — CID 157384748

IUPAC1,3-difluoro-2,5-dimethylbenzene;1,3-difluoro-2,6-dimethylnaphthalene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;1,4-dimethylpiperidine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1-fluoro-2,6-dimethylnaphthalene
SMILESCC1CCC(C)OC1.CC1CCN(C)CC1.CC1COC(C)OC1.Cc1cc(F)c(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc2c(F)c(C)c(F)cc2c1.Cc1ccc2c(F)c(C)ccc2c1.Cc1cnc(C)nc1
InChIInChI=1S/C12H10F2.C12H11F.C8H8F2.C8H9F.C7H15N.C7H14O.C6H8N2.C6H12O2/c1-7-3-4-10-9(5-7)6-11(13)8(2)12(10)14;1-8-3-6-11-10(7-8)5-4-9(2)12(11)13;1-5-3-7(9)6(2)8(10)4-5;1-6-3-4-7(2)8(9)5-6;1-7-3-5-8(2)6-4-7;1-6-3-4-7(2)8-5-6;2*1-5-3-7-6(2)8-4-5/h3-6H,1-2H3;3-7H,1-2H3;3-4H,1-2H3;3-5H,1-2H3;7H,3-6H2,1-2H3;6-7H,3-5H2,1-2H3;3-4H,1-2H3;5-6H,3-4H2,1-2H3
InChIKeyBLHKUZCSUACMJF-UHFFFAOYSA-N
MW1084.43 g/mol
LogP17.63
Rot. Bonds

About 1,3-difluoro-2,5-dimethylbenzene;1,3-difluoro-2,6-dimethylnaphthalene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;1,4-dimethylpiperidine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1-fluoro-2,6-dimethylnaphthalene

1,3-difluoro-2,5-dimethylbenzene;1,3-difluoro-2,6-dimethylnaphthalene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;1,4-dimethylpiperidine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1-fluoro-2,6-dimethylnaphthalene (PubChem CID 157384748) has the molecular formula C66H87F6N3O3 and a molecular weight of 1084.43 g/mol. Its IUPAC name is 1,3-difluoro-2,5-dimethylbenzene;1,3-difluoro-2,6-dimethylnaphthalene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;1,4-dimethylpiperidine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1-fluoro-2,6-dimethylnaphthalene.

Molecular Properties

Compound Name1,3-difluoro-2,5-dimethylbenzene;1,3-difluoro-2,6-dimethylnaphthalene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;1,4-dimethylpiperidine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1-fluoro-2,6-dimethylnaphthalene
PubChem CID157384748
Molecular FormulaC66H87F6N3O3
Molecular Weight1084.43 g/mol
Exact Mass1083.67
IUPAC Name1,3-difluoro-2,5-dimethylbenzene;1,3-difluoro-2,6-dimethylnaphthalene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;1,4-dimethylpiperidine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1-fluoro-2,6-dimethylnaphthalene
SMILESCC1CCC(C)OC1.CC1CCN(C)CC1.CC1COC(C)OC1.Cc1cc(F)c(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc2c(F)c(C)c(F)cc2c1.Cc1ccc2c(F)c(C)ccc2c1.Cc1cnc(C)nc1
InChIInChI=1S/C12H10F2.C12H11F.C8H8F2.C8H9F.C7H15N.C7H14O.C6H8N2.C6H12O2/c1-7-3-4-10-9(5-7)6-11(13)8(2)12(10)14;1-8-3-6-11-10(7-8)5-4-9(2)12(11)13;1-5-3-7(9)6(2)8(10)4-5;1-6-3-4-7(2)8(9)5-6;1-7-3-5-8(2)6-4-7;1-6-3-4-7(2)8-5-6;2*1-5-3-7-6(2)8-4-5/h3-6H,1-2H3;3-7H,1-2H3;3-4H,1-2H3;3-5H,1-2H3;7H,3-6H2,1-2H3;6-7H,3-5H2,1-2H3;3-4H,1-2H3;5-6H,3-4H2,1-2H3
InChIKeyBLHKUZCSUACMJF-UHFFFAOYSA-N
XLogP17.63
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001084.43
LogP ≤ 517.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,3-difluoro-2,5-dimethylbenzene;1,3-difluoro-2,6-dimethylnaphthalene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;1,4-dimethylpiperidine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1-fluoro-2,6-dimethylnaphthalene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2,5-dimethylbenzene;1,3-difluoro-2,6-dimethylnaphthalene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;1,4-dimethylpiperidine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1-fluoro-2,6-dimethylnaphthalene?
The IUPAC name of 1,3-difluoro-2,5-dimethylbenzene;1,3-difluoro-2,6-dimethylnaphthalene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;1,4-dimethylpiperidine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1-fluoro-2,6-dimethylnaphthalene (CID 157384748) is 1,3-difluoro-2,5-dimethylbenzene;1,3-difluoro-2,6-dimethylnaphthalene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;1,4-dimethylpiperidine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1-fluoro-2,6-dimethylnaphthalene.
What is the SMILES notation for 1,3-difluoro-2,5-dimethylbenzene;1,3-difluoro-2,6-dimethylnaphthalene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;1,4-dimethylpiperidine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1-fluoro-2,6-dimethylnaphthalene?
The canonical SMILES for 1,3-difluoro-2,5-dimethylbenzene;1,3-difluoro-2,6-dimethylnaphthalene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;1,4-dimethylpiperidine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1-fluoro-2,6-dimethylnaphthalene is CC1CCC(C)OC1.CC1CCN(C)CC1.CC1COC(C)OC1.Cc1cc(F)c(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc2c(F)c(C)c(F)cc2c1.Cc1ccc2c(F)c(C)ccc2c1.Cc1cnc(C)nc1.
What is the InChIKey of 1,3-difluoro-2,5-dimethylbenzene;1,3-difluoro-2,6-dimethylnaphthalene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;1,4-dimethylpiperidine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1-fluoro-2,6-dimethylnaphthalene?
The InChIKey is BLHKUZCSUACMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2.C12H11F.C8H8F2.C8H9F.C7H15N.C7H14O.C6H8N2.C6H12O2/c1-7-3-4-10-9(5-7)6-11(13)8(2)12(10)14;1-8-3-6-11-10(7-8)5-4-9(2)12(11)13;1-5-3-7(9)6(2)8(10)4-5;1-6-3-4-7(2)8(9)5-6;1-7-3-5-8(2)6-4-7;1-6-3-4-7(2)8-5-6;2*1-5-3-7-6(2)8-4-5/h3-6H,1-2H3;3-7H,1-2H3;3-4H,1-2H3;3-5H,1-2H3;7H,3-6H2,1-2H3;6-7H,3-5H2,1-2H3;3-4H,1-2H3;5-6H,3-4H2,1-2H3.
What are the key properties of 1,3-difluoro-2,5-dimethylbenzene;1,3-difluoro-2,6-dimethylnaphthalene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;1,4-dimethylpiperidine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1-fluoro-2,6-dimethylnaphthalene?
1,3-difluoro-2,5-dimethylbenzene;1,3-difluoro-2,6-dimethylnaphthalene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;1,4-dimethylpiperidine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1-fluoro-2,6-dimethylnaphthalene has a molecular weight of 1084.43 g/mol, XLogP of 17.63, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2,5-dimethylbenzene;1,3-difluoro-2,6-dimethylnaphthalene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;1,4-dimethylpiperidine;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1-fluoro-2,6-dimethylnaphthalene is sourced from PubChem (CID 157384748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).