5-(1-bromo-2-phenylbutyl)-2-fluoro-1,3-dimethylbenzene

C18H20BrF — CID 65296612

IUPAC5-(1-bromo-2-phenylbutyl)-2-fluoro-1,3-dimethylbenzene
SMILESCCC(c1ccccc1)C(Br)c1cc(C)c(F)c(C)c1
InChIInChI=1S/C18H20BrF/c1-4-16(14-8-6-5-7-9-14)17(19)15-10-12(2)18(20)13(3)11-15/h5-11,16-17H,4H2,1-3H3
InChIKeyHKGGLYQZAHUGSN-UHFFFAOYSA-N
MW335.26 g/mol
LogP6.07
Rot. Bonds4

About 5-(1-bromo-2-phenylbutyl)-2-fluoro-1,3-dimethylbenzene

5-(1-bromo-2-phenylbutyl)-2-fluoro-1,3-dimethylbenzene (PubChem CID 65296612) has the molecular formula C18H20BrF and a molecular weight of 335.26 g/mol. Its IUPAC name is 5-(1-bromo-2-phenylbutyl)-2-fluoro-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-(1-bromo-2-phenylbutyl)-2-fluoro-1,3-dimethylbenzene
PubChem CID65296612
Molecular FormulaC18H20BrF
Molecular Weight335.26 g/mol
Exact Mass334.07
IUPAC Name5-(1-bromo-2-phenylbutyl)-2-fluoro-1,3-dimethylbenzene
SMILESCCC(c1ccccc1)C(Br)c1cc(C)c(F)c(C)c1
InChIInChI=1S/C18H20BrF/c1-4-16(14-8-6-5-7-9-14)17(19)15-10-12(2)18(20)13(3)11-15/h5-11,16-17H,4H2,1-3H3
InChIKeyHKGGLYQZAHUGSN-UHFFFAOYSA-N
XLogP6.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.26
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-bromo-2-phenylbutyl)-2-fluoro-1,3-dimethylbenzene?
The IUPAC name of 5-(1-bromo-2-phenylbutyl)-2-fluoro-1,3-dimethylbenzene (CID 65296612) is 5-(1-bromo-2-phenylbutyl)-2-fluoro-1,3-dimethylbenzene.
What is the SMILES notation for 5-(1-bromo-2-phenylbutyl)-2-fluoro-1,3-dimethylbenzene?
The canonical SMILES for 5-(1-bromo-2-phenylbutyl)-2-fluoro-1,3-dimethylbenzene is CCC(c1ccccc1)C(Br)c1cc(C)c(F)c(C)c1.
What is the InChIKey of 5-(1-bromo-2-phenylbutyl)-2-fluoro-1,3-dimethylbenzene?
The InChIKey is HKGGLYQZAHUGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrF/c1-4-16(14-8-6-5-7-9-14)17(19)15-10-12(2)18(20)13(3)11-15/h5-11,16-17H,4H2,1-3H3.
What are the key properties of 5-(1-bromo-2-phenylbutyl)-2-fluoro-1,3-dimethylbenzene?
5-(1-bromo-2-phenylbutyl)-2-fluoro-1,3-dimethylbenzene has a molecular weight of 335.26 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromo-2-phenylbutyl)-2-fluoro-1,3-dimethylbenzene is sourced from PubChem (CID 65296612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).