1,2-difluoro-3,7-dimethylnaphthalene;2,5-dimethyl-1,3-dioxane;2,5-dimethylpyrimidine;1,2,8-trifluoro-3,7-dimethylnaphthalene;bis(1,2,4-trimethylbenzene)

C54H63F5N2O2 — CID 157183688

IUPAC1,2-difluoro-3,7-dimethylnaphthalene;2,5-dimethyl-1,3-dioxane;2,5-dimethylpyrimidine;1,2,8-trifluoro-3,7-dimethylnaphthalene;bis(1,2,4-trimethylbenzene)
SMILESCC1COC(C)OC1.Cc1cc2ccc(C)c(F)c2c(F)c1F.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc2cc(C)c(F)c(F)c2c1.Cc1cnc(C)nc1
InChIInChI=1S/C12H9F3.C12H10F2.2C9H12.C6H8N2.C6H12O2/c1-6-3-4-8-5-7(2)11(14)12(15)9(8)10(6)13;1-7-3-4-9-6-8(2)11(13)12(14)10(9)5-7;2*1-7-4-5-8(2)9(3)6-7;2*1-5-3-7-6(2)8-4-5/h3-5H,1-2H3;3-6H,1-2H3;2*4-6H,1-3H3;3-4H,1-2H3;5-6H,3-4H2,1-2H3
InChIKeyAOWAWFYSATVMNQ-UHFFFAOYSA-N
MW867.10 g/mol
LogP14.94
Rot. Bonds

About 1,2-difluoro-3,7-dimethylnaphthalene;2,5-dimethyl-1,3-dioxane;2,5-dimethylpyrimidine;1,2,8-trifluoro-3,7-dimethylnaphthalene;bis(1,2,4-trimethylbenzene)

1,2-difluoro-3,7-dimethylnaphthalene;2,5-dimethyl-1,3-dioxane;2,5-dimethylpyrimidine;1,2,8-trifluoro-3,7-dimethylnaphthalene;bis(1,2,4-trimethylbenzene) (PubChem CID 157183688) has the molecular formula C54H63F5N2O2 and a molecular weight of 867.10 g/mol. Its IUPAC name is 1,2-difluoro-3,7-dimethylnaphthalene;2,5-dimethyl-1,3-dioxane;2,5-dimethylpyrimidine;1,2,8-trifluoro-3,7-dimethylnaphthalene;bis(1,2,4-trimethylbenzene).

Molecular Properties

Compound Name1,2-difluoro-3,7-dimethylnaphthalene;2,5-dimethyl-1,3-dioxane;2,5-dimethylpyrimidine;1,2,8-trifluoro-3,7-dimethylnaphthalene;bis(1,2,4-trimethylbenzene)
PubChem CID157183688
Molecular FormulaC54H63F5N2O2
Molecular Weight867.10 g/mol
Exact Mass866.48
IUPAC Name1,2-difluoro-3,7-dimethylnaphthalene;2,5-dimethyl-1,3-dioxane;2,5-dimethylpyrimidine;1,2,8-trifluoro-3,7-dimethylnaphthalene;bis(1,2,4-trimethylbenzene)
SMILESCC1COC(C)OC1.Cc1cc2ccc(C)c(F)c2c(F)c1F.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc2cc(C)c(F)c(F)c2c1.Cc1cnc(C)nc1
InChIInChI=1S/C12H9F3.C12H10F2.2C9H12.C6H8N2.C6H12O2/c1-6-3-4-8-5-7(2)11(14)12(15)9(8)10(6)13;1-7-3-4-9-6-8(2)11(13)12(14)10(9)5-7;2*1-7-4-5-8(2)9(3)6-7;2*1-5-3-7-6(2)8-4-5/h3-5H,1-2H3;3-6H,1-2H3;2*4-6H,1-3H3;3-4H,1-2H3;5-6H,3-4H2,1-2H3
InChIKeyAOWAWFYSATVMNQ-UHFFFAOYSA-N
XLogP14.94
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.10
LogP ≤ 514.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,2-difluoro-3,7-dimethylnaphthalene;2,5-dimethyl-1,3-dioxane;2,5-dimethylpyrimidine;1,2,8-trifluoro-3,7-dimethylnaphthalene;bis(1,2,4-trimethylbenzene) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-3,7-dimethylnaphthalene;2,5-dimethyl-1,3-dioxane;2,5-dimethylpyrimidine;1,2,8-trifluoro-3,7-dimethylnaphthalene;bis(1,2,4-trimethylbenzene)?
The IUPAC name of 1,2-difluoro-3,7-dimethylnaphthalene;2,5-dimethyl-1,3-dioxane;2,5-dimethylpyrimidine;1,2,8-trifluoro-3,7-dimethylnaphthalene;bis(1,2,4-trimethylbenzene) (CID 157183688) is 1,2-difluoro-3,7-dimethylnaphthalene;2,5-dimethyl-1,3-dioxane;2,5-dimethylpyrimidine;1,2,8-trifluoro-3,7-dimethylnaphthalene;bis(1,2,4-trimethylbenzene).
What is the SMILES notation for 1,2-difluoro-3,7-dimethylnaphthalene;2,5-dimethyl-1,3-dioxane;2,5-dimethylpyrimidine;1,2,8-trifluoro-3,7-dimethylnaphthalene;bis(1,2,4-trimethylbenzene)?
The canonical SMILES for 1,2-difluoro-3,7-dimethylnaphthalene;2,5-dimethyl-1,3-dioxane;2,5-dimethylpyrimidine;1,2,8-trifluoro-3,7-dimethylnaphthalene;bis(1,2,4-trimethylbenzene) is CC1COC(C)OC1.Cc1cc2ccc(C)c(F)c2c(F)c1F.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc2cc(C)c(F)c(F)c2c1.Cc1cnc(C)nc1.
What is the InChIKey of 1,2-difluoro-3,7-dimethylnaphthalene;2,5-dimethyl-1,3-dioxane;2,5-dimethylpyrimidine;1,2,8-trifluoro-3,7-dimethylnaphthalene;bis(1,2,4-trimethylbenzene)?
The InChIKey is AOWAWFYSATVMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3.C12H10F2.2C9H12.C6H8N2.C6H12O2/c1-6-3-4-8-5-7(2)11(14)12(15)9(8)10(6)13;1-7-3-4-9-6-8(2)11(13)12(14)10(9)5-7;2*1-7-4-5-8(2)9(3)6-7;2*1-5-3-7-6(2)8-4-5/h3-5H,1-2H3;3-6H,1-2H3;2*4-6H,1-3H3;3-4H,1-2H3;5-6H,3-4H2,1-2H3.
What are the key properties of 1,2-difluoro-3,7-dimethylnaphthalene;2,5-dimethyl-1,3-dioxane;2,5-dimethylpyrimidine;1,2,8-trifluoro-3,7-dimethylnaphthalene;bis(1,2,4-trimethylbenzene)?
1,2-difluoro-3,7-dimethylnaphthalene;2,5-dimethyl-1,3-dioxane;2,5-dimethylpyrimidine;1,2,8-trifluoro-3,7-dimethylnaphthalene;bis(1,2,4-trimethylbenzene) has a molecular weight of 867.10 g/mol, XLogP of 14.94, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-3,7-dimethylnaphthalene;2,5-dimethyl-1,3-dioxane;2,5-dimethylpyrimidine;1,2,8-trifluoro-3,7-dimethylnaphthalene;bis(1,2,4-trimethylbenzene) is sourced from PubChem (CID 157183688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).