5-benzyl-1,3-dibutyl-2-fluorobenzene

C21H27F — CID 91423755

IUPAC5-benzyl-1,3-dibutyl-2-fluorobenzene
SMILESCCCCc1cc(Cc2ccccc2)cc(CCCC)c1F
InChIInChI=1S/C21H27F/c1-3-5-12-19-15-18(14-17-10-8-7-9-11-17)16-20(21(19)22)13-6-4-2/h7-11,15-16H,3-6,12-14H2,1-2H3
InChIKeyVPZGNCGUFHYQNO-UHFFFAOYSA-N
MW298.44 g/mol
LogP6.10
Rot. Bonds8

About 5-benzyl-1,3-dibutyl-2-fluorobenzene

5-benzyl-1,3-dibutyl-2-fluorobenzene (PubChem CID 91423755) has the molecular formula C21H27F and a molecular weight of 298.44 g/mol. Its IUPAC name is 5-benzyl-1,3-dibutyl-2-fluorobenzene.

Molecular Properties

Compound Name5-benzyl-1,3-dibutyl-2-fluorobenzene
PubChem CID91423755
Molecular FormulaC21H27F
Molecular Weight298.44 g/mol
Exact Mass298.21
IUPAC Name5-benzyl-1,3-dibutyl-2-fluorobenzene
SMILESCCCCc1cc(Cc2ccccc2)cc(CCCC)c1F
InChIInChI=1S/C21H27F/c1-3-5-12-19-15-18(14-17-10-8-7-9-11-17)16-20(21(19)22)13-6-4-2/h7-11,15-16H,3-6,12-14H2,1-2H3
InChIKeyVPZGNCGUFHYQNO-UHFFFAOYSA-N
XLogP6.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.44
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1,3-dibutyl-2-fluorobenzene?
The IUPAC name of 5-benzyl-1,3-dibutyl-2-fluorobenzene (CID 91423755) is 5-benzyl-1,3-dibutyl-2-fluorobenzene.
What is the SMILES notation for 5-benzyl-1,3-dibutyl-2-fluorobenzene?
The canonical SMILES for 5-benzyl-1,3-dibutyl-2-fluorobenzene is CCCCc1cc(Cc2ccccc2)cc(CCCC)c1F.
What is the InChIKey of 5-benzyl-1,3-dibutyl-2-fluorobenzene?
The InChIKey is VPZGNCGUFHYQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F/c1-3-5-12-19-15-18(14-17-10-8-7-9-11-17)16-20(21(19)22)13-6-4-2/h7-11,15-16H,3-6,12-14H2,1-2H3.
What are the key properties of 5-benzyl-1,3-dibutyl-2-fluorobenzene?
5-benzyl-1,3-dibutyl-2-fluorobenzene has a molecular weight of 298.44 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1,3-dibutyl-2-fluorobenzene is sourced from PubChem (CID 91423755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).