1-(3-bromobutan-2-yl)-4-phenylbenzene

C16H17Br — CID 66469855

IUPAC1-(3-bromobutan-2-yl)-4-phenylbenzene
SMILESCC(Br)C(C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H17Br/c1-12(13(2)17)14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-13H,1-2H3
InChIKeyOYHRTBJOMMQDKZ-UHFFFAOYSA-N
MW289.22 g/mol
LogP5.24
Rot. Bonds3

About 1-(3-bromobutan-2-yl)-4-phenylbenzene

1-(3-bromobutan-2-yl)-4-phenylbenzene (PubChem CID 66469855) has the molecular formula C16H17Br and a molecular weight of 289.22 g/mol. Its IUPAC name is 1-(3-bromobutan-2-yl)-4-phenylbenzene.

Molecular Properties

Compound Name1-(3-bromobutan-2-yl)-4-phenylbenzene
PubChem CID66469855
Molecular FormulaC16H17Br
Molecular Weight289.22 g/mol
Exact Mass288.05
IUPAC Name1-(3-bromobutan-2-yl)-4-phenylbenzene
SMILESCC(Br)C(C)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H17Br/c1-12(13(2)17)14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-13H,1-2H3
InChIKeyOYHRTBJOMMQDKZ-UHFFFAOYSA-N
XLogP5.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.22
LogP ≤ 55.24
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

1-phenyl-4-[4-[1-(4-phenylphenyl)ethyl]phenyl]benzene
CID 174323056
1-[(2R)-1-bromopropan-2-yl]-4-phenylbenzene
CID 124511270
2-(4-phenylphenyl)pentan-3-amine
CID 79308070
(1S)-1-(4-phenylphenyl)ethanamine;hydrochloride
CID 54594942
1-bromoethylbenzene
CID 11454
1,4-bis[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzene;ethane;1-phenyl-4-[4-[4-[4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 162041275
1,4-diphenylbenzene;1-phenyl-4-(4-phenylphenyl)benzene
CID 162098364
1-(3,5-dimethylhex-5-en-2-yl)-4-phenylbenzene
CID 123940335
ethane;[(2S)-3-phenylbutan-2-yl]benzene
CID 143602107
1-(3-bromobutan-2-yl)-4-(difluoromethylsulfonyl)benzene
CID 63203702
1-(1-bromoethyl)-2-chloro-4-phenylbenzene
CID 67619990
4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenylphenyl)ethyl]-1,3,2-dioxaborolane
CID 171477870

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromobutan-2-yl)-4-phenylbenzene?
The IUPAC name of 1-(3-bromobutan-2-yl)-4-phenylbenzene (CID 66469855) is 1-(3-bromobutan-2-yl)-4-phenylbenzene.
What is the SMILES notation for 1-(3-bromobutan-2-yl)-4-phenylbenzene?
The canonical SMILES for 1-(3-bromobutan-2-yl)-4-phenylbenzene is CC(Br)C(C)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-(3-bromobutan-2-yl)-4-phenylbenzene?
The InChIKey is OYHRTBJOMMQDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br/c1-12(13(2)17)14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-13H,1-2H3.
What are the key properties of 1-(3-bromobutan-2-yl)-4-phenylbenzene?
1-(3-bromobutan-2-yl)-4-phenylbenzene has a molecular weight of 289.22 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromobutan-2-yl)-4-phenylbenzene is sourced from PubChem (CID 66469855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).