4-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,2-dichlorobenzene

C16H14BrCl3 — CID 66035939

IUPAC4-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,2-dichlorobenzene
SMILESClCC(Cc1ccc(Br)cc1)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H14BrCl3/c17-14-4-1-11(2-5-14)7-13(10-18)8-12-3-6-15(19)16(20)9-12/h1-6,9,13H,7-8,10H2
InChIKeySRNQEPIYZBCGTL-UHFFFAOYSA-N
MW392.55 g/mol
LogP6.40
Rot. Bonds5

About 4-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,2-dichlorobenzene

4-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,2-dichlorobenzene (PubChem CID 66035939) has the molecular formula C16H14BrCl3 and a molecular weight of 392.55 g/mol. Its IUPAC name is 4-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,2-dichlorobenzene.

Molecular Properties

Compound Name4-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,2-dichlorobenzene
PubChem CID66035939
Molecular FormulaC16H14BrCl3
Molecular Weight392.55 g/mol
Exact Mass389.93
IUPAC Name4-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,2-dichlorobenzene
SMILESClCC(Cc1ccc(Br)cc1)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H14BrCl3/c17-14-4-1-11(2-5-14)7-13(10-18)8-12-3-6-15(19)16(20)9-12/h1-6,9,13H,7-8,10H2
InChIKeySRNQEPIYZBCGTL-UHFFFAOYSA-N
XLogP6.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 56.40
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-(4-bromophenyl)-3-(3,4-dichlorophenyl)propan-2-amine
CID 63411923
2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1-chloro-4-fluorobenzene
CID 102621311
1,2-dichloro-4-[2-(chloromethyl)pentyl]benzene
CID 66034318
2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3,5-trimethylbenzene
CID 66036170
4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2-chloro-1-fluorobenzene
CID 103042042
2-[(3-bromophenyl)methyl]-3-(3,4-dichlorophenyl)propan-1-ol
CID 66059500
1-(5-bromo-2-pyridinyl)-2-(3,4-dichlorophenyl)ethanol
CID 113393945
5-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3-dimethylpyrazole
CID 66036167
1-bromo-4-[2-(chloromethyl)-3-methoxypropyl]benzene
CID 103985115
2-(4-bromophenyl)-3-(3,4-dichlorophenyl)-N-methylpropan-1-amine
CID 79441806
2-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1,4-dichlorobenzene
CID 66047927
1-bromo-3-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-5-fluorobenzene
CID 79711318

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,2-dichlorobenzene?
The IUPAC name of 4-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,2-dichlorobenzene (CID 66035939) is 4-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,2-dichlorobenzene.
What is the SMILES notation for 4-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,2-dichlorobenzene?
The canonical SMILES for 4-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,2-dichlorobenzene is ClCC(Cc1ccc(Br)cc1)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,2-dichlorobenzene?
The InChIKey is SRNQEPIYZBCGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrCl3/c17-14-4-1-11(2-5-14)7-13(10-18)8-12-3-6-15(19)16(20)9-12/h1-6,9,13H,7-8,10H2.
What are the key properties of 4-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,2-dichlorobenzene?
4-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,2-dichlorobenzene has a molecular weight of 392.55 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,2-dichlorobenzene is sourced from PubChem (CID 66035939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).