1-(3-bromohexyl)-4-phenylbenzene

C18H21Br — CID 65456285

IUPAC1-(3-bromohexyl)-4-phenylbenzene
SMILESCCCC(Br)CCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H21Br/c1-2-6-18(19)14-11-15-9-12-17(13-10-15)16-7-4-3-5-8-16/h3-5,7-10,12-13,18H,2,6,11,14H2,1H3
InChIKeyGIIWRFPZRUXPPI-UHFFFAOYSA-N
MW317.27 g/mol
LogP5.85
Rot. Bonds6

About 1-(3-bromohexyl)-4-phenylbenzene

1-(3-bromohexyl)-4-phenylbenzene (PubChem CID 65456285) has the molecular formula C18H21Br and a molecular weight of 317.27 g/mol. Its IUPAC name is 1-(3-bromohexyl)-4-phenylbenzene.

Molecular Properties

Compound Name1-(3-bromohexyl)-4-phenylbenzene
PubChem CID65456285
Molecular FormulaC18H21Br
Molecular Weight317.27 g/mol
Exact Mass316.08
IUPAC Name1-(3-bromohexyl)-4-phenylbenzene
SMILESCCCC(Br)CCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H21Br/c1-2-6-18(19)14-11-15-9-12-17(13-10-15)16-7-4-3-5-8-16/h3-5,7-10,12-13,18H,2,6,11,14H2,1H3
InChIKeyGIIWRFPZRUXPPI-UHFFFAOYSA-N
XLogP5.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.27
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

magnesium;1-phenyl-4-propylbenzene;bromide
CID 172966719
1-butyl-4-phenylbenzene;ethane
CID 143743409
1-methyl-4-phenylbenzene;1-phenyl-4-propylbenzene
CID 143481088
ethane;2-methylbutane;1-phenyl-4-(4-propylphenyl)benzene
CID 144519167
CID 175306290
CID 175306290
1-pentadecyl-4-phenylbenzene
CID 57166115
1-(2-ethylpentyl)-4-phenylbenzene
CID 90914165
1-(4-butylphenyl)-3-(3,5-diphenylphenyl)-5-phenylbenzene
CID 142551744
ethane;2-methyl-4-(4-phenylphenyl)butanoic acid
CID 144791729
[(3R)-3-bromohex-5-enyl]benzene
CID 125475823
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
1,1,1-trifluoro-4-(4-phenylphenyl)butan-2-amine
CID 132588713

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromohexyl)-4-phenylbenzene?
The IUPAC name of 1-(3-bromohexyl)-4-phenylbenzene (CID 65456285) is 1-(3-bromohexyl)-4-phenylbenzene.
What is the SMILES notation for 1-(3-bromohexyl)-4-phenylbenzene?
The canonical SMILES for 1-(3-bromohexyl)-4-phenylbenzene is CCCC(Br)CCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-(3-bromohexyl)-4-phenylbenzene?
The InChIKey is GIIWRFPZRUXPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Br/c1-2-6-18(19)14-11-15-9-12-17(13-10-15)16-7-4-3-5-8-16/h3-5,7-10,12-13,18H,2,6,11,14H2,1H3.
What are the key properties of 1-(3-bromohexyl)-4-phenylbenzene?
1-(3-bromohexyl)-4-phenylbenzene has a molecular weight of 317.27 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromohexyl)-4-phenylbenzene is sourced from PubChem (CID 65456285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).