1-bromo-3-(2-chloro-4-phenylbutyl)benzene

C16H16BrCl — CID 55222563

IUPAC1-bromo-3-(2-chloro-4-phenylbutyl)benzene
SMILESClC(CCc1ccccc1)Cc1cccc(Br)c1
InChIInChI=1S/C16H16BrCl/c17-15-8-4-7-14(11-15)12-16(18)10-9-13-5-2-1-3-6-13/h1-8,11,16H,9-10,12H2
InChIKeyNJLNVEVCCPCHDS-UHFFFAOYSA-N
MW323.66 g/mol
LogP5.23
Rot. Bonds5

About 1-bromo-3-(2-chloro-4-phenylbutyl)benzene

1-bromo-3-(2-chloro-4-phenylbutyl)benzene (PubChem CID 55222563) has the molecular formula C16H16BrCl and a molecular weight of 323.66 g/mol. Its IUPAC name is 1-bromo-3-(2-chloro-4-phenylbutyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(2-chloro-4-phenylbutyl)benzene
PubChem CID55222563
Molecular FormulaC16H16BrCl
Molecular Weight323.66 g/mol
Exact Mass322.01
IUPAC Name1-bromo-3-(2-chloro-4-phenylbutyl)benzene
SMILESClC(CCc1ccccc1)Cc1cccc(Br)c1
InChIInChI=1S/C16H16BrCl/c17-15-8-4-7-14(11-15)12-16(18)10-9-13-5-2-1-3-6-13/h1-8,11,16H,9-10,12H2
InChIKeyNJLNVEVCCPCHDS-UHFFFAOYSA-N
XLogP5.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.66
LogP ≤ 55.23
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-bromo-3-(6-phenylhexyl)benzene
CID 145197049
1-bromo-3-[2-(3-bromophenyl)-1-chloroethyl]benzene
CID 63542515
[(3R)-3,4-dichlorobutyl]benzene
CID 129394752
1-bromo-3-(2-chloro-3-cyclopentylpropyl)benzene
CID 63542179
1-bromo-3-[2-bromo-4-(4-methylphenyl)butyl]benzene
CID 63531591
(3-bromophenyl)methyl (2S)-2-amino-4-phenylbutanoate
CID 104983564
1-[3-chloro-4-(3-fluorophenyl)butyl]-2-methylbenzene
CID 63542842
(2S)-4-(3-bromophenyl)butan-2-amine
CID 93264333
1-bromo-3-(3-fluorobutyl)benzene
CID 84694256
2-(2-chloro-4-phenylbutyl)thiophene
CID 63519028
2,4-dibromo-1-[2-(3-bromophenyl)-1-chloroethyl]benzene
CID 107957989
1-N-[(3-bromophenyl)methyl]-1-N-methyl-4-phenylbutane-1,2-diamine
CID 114929581

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(2-chloro-4-phenylbutyl)benzene?
The IUPAC name of 1-bromo-3-(2-chloro-4-phenylbutyl)benzene (CID 55222563) is 1-bromo-3-(2-chloro-4-phenylbutyl)benzene.
What is the SMILES notation for 1-bromo-3-(2-chloro-4-phenylbutyl)benzene?
The canonical SMILES for 1-bromo-3-(2-chloro-4-phenylbutyl)benzene is ClC(CCc1ccccc1)Cc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(2-chloro-4-phenylbutyl)benzene?
The InChIKey is NJLNVEVCCPCHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrCl/c17-15-8-4-7-14(11-15)12-16(18)10-9-13-5-2-1-3-6-13/h1-8,11,16H,9-10,12H2.
What are the key properties of 1-bromo-3-(2-chloro-4-phenylbutyl)benzene?
1-bromo-3-(2-chloro-4-phenylbutyl)benzene has a molecular weight of 323.66 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2-chloro-4-phenylbutyl)benzene is sourced from PubChem (CID 55222563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).