1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexene;2-fluoro-1,4-dimethylbenzene

C24H31F3 — CID 156811575

IUPAC1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexene;2-fluoro-1,4-dimethylbenzene
SMILESCC1=CCC(C)CC1.Cc1cc(F)c(C)c(F)c1.Cc1ccc(C)c(F)c1
InChIInChI=1S/C8H8F2.C8H9F.C8H14/c1-5-3-7(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/h3-4H,1-2H3;3-5H,1-2H3;3,8H,4-6H2,1-2H3
InChIKeyRIBRIXNXCMPYNA-UHFFFAOYSA-N
MW376.51 g/mol
LogP7.78
Rot. Bonds

About 1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexene;2-fluoro-1,4-dimethylbenzene

1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexene;2-fluoro-1,4-dimethylbenzene (PubChem CID 156811575) has the molecular formula C24H31F3 and a molecular weight of 376.51 g/mol. Its IUPAC name is 1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexene;2-fluoro-1,4-dimethylbenzene.

Molecular Properties

Compound Name1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexene;2-fluoro-1,4-dimethylbenzene
PubChem CID156811575
Molecular FormulaC24H31F3
Molecular Weight376.51 g/mol
Exact Mass376.24
IUPAC Name1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexene;2-fluoro-1,4-dimethylbenzene
SMILESCC1=CCC(C)CC1.Cc1cc(F)c(C)c(F)c1.Cc1ccc(C)c(F)c1
InChIInChI=1S/C8H8F2.C8H9F.C8H14/c1-5-3-7(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/h3-4H,1-2H3;3-5H,1-2H3;3,8H,4-6H2,1-2H3
InChIKeyRIBRIXNXCMPYNA-UHFFFAOYSA-N
XLogP7.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.51
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexene;2-fluoro-1,4-dimethylbenzene?
The IUPAC name of 1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexene;2-fluoro-1,4-dimethylbenzene (CID 156811575) is 1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexene;2-fluoro-1,4-dimethylbenzene.
What is the SMILES notation for 1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexene;2-fluoro-1,4-dimethylbenzene?
The canonical SMILES for 1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexene;2-fluoro-1,4-dimethylbenzene is CC1=CCC(C)CC1.Cc1cc(F)c(C)c(F)c1.Cc1ccc(C)c(F)c1.
What is the InChIKey of 1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexene;2-fluoro-1,4-dimethylbenzene?
The InChIKey is RIBRIXNXCMPYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2.C8H9F.C8H14/c1-5-3-7(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/h3-4H,1-2H3;3-5H,1-2H3;3,8H,4-6H2,1-2H3.
What are the key properties of 1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexene;2-fluoro-1,4-dimethylbenzene?
1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexene;2-fluoro-1,4-dimethylbenzene has a molecular weight of 376.51 g/mol, XLogP of 7.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexene;2-fluoro-1,4-dimethylbenzene is sourced from PubChem (CID 156811575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).