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

C16H14BrCl3 — CID 66047927

IUPAC2-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1,4-dichlorobenzene
SMILESClCC(Cc1cccc(Br)c1)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H14BrCl3/c17-14-3-1-2-11(8-14)6-12(10-18)7-13-9-15(19)4-5-16(13)20/h1-5,8-9,12H,6-7,10H2
InChIKeyDTQMUIZIBSAZCJ-UHFFFAOYSA-N
MW392.55 g/mol
LogP6.40
Rot. Bonds5

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

2-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1,4-dichlorobenzene (PubChem CID 66047927) has the molecular formula C16H14BrCl3 and a molecular weight of 392.55 g/mol. Its IUPAC name is 2-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1,4-dichlorobenzene.

Molecular Properties

Compound Name2-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1,4-dichlorobenzene
PubChem CID66047927
Molecular FormulaC16H14BrCl3
Molecular Weight392.55 g/mol
Exact Mass389.93
IUPAC Name2-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1,4-dichlorobenzene
SMILESClCC(Cc1cccc(Br)c1)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H14BrCl3/c17-14-3-1-2-11(8-14)6-12(10-18)7-13-9-15(19)4-5-16(13)20/h1-5,8-9,12H,6-7,10H2
InChIKeyDTQMUIZIBSAZCJ-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

4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2-chloro-1-fluorobenzene
CID 103042042
2-[(3-bromophenyl)methyl]-3-(5-chloro-2-fluorophenyl)propan-1-amine
CID 103049610
2-[(3-chlorophenyl)methyl]-3-(2,5-dichlorophenyl)propan-1-amine
CID 65318331
2-[(3-bromophenyl)methyl]-3-(5-chloro-2-fluorophenyl)-N-methylpropan-1-amine
CID 103049659
1-bromo-3-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]benzene
CID 66041720
1-bromo-3-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2,4-difluorobenzene
CID 106273782
2-[(3-bromophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)propan-1-amine
CID 63496704
2-(3-bromophenyl)-1-(2,5-dichlorophenyl)ethanamine
CID 63412142
4-chloro-2-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-1-methoxybenzene
CID 66048357
2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1-chloro-4-fluorobenzene
CID 102621311
1-(3-bromophenyl)-3-(2,4-dichlorophenyl)propan-2-ol
CID 60798840
1,3-dichloro-2-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]benzene
CID 66049437

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1,4-dichlorobenzene?
The IUPAC name of 2-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1,4-dichlorobenzene (CID 66047927) is 2-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1,4-dichlorobenzene.
What is the SMILES notation for 2-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1,4-dichlorobenzene?
The canonical SMILES for 2-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1,4-dichlorobenzene is ClCC(Cc1cccc(Br)c1)Cc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1,4-dichlorobenzene?
The InChIKey is DTQMUIZIBSAZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrCl3/c17-14-3-1-2-11(8-14)6-12(10-18)7-13-9-15(19)4-5-16(13)20/h1-5,8-9,12H,6-7,10H2.
What are the key properties of 2-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1,4-dichlorobenzene?
2-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1,4-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 2-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1,4-dichlorobenzene is sourced from PubChem (CID 66047927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).