1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-2-chloro-4-methylbenzene

C17H17BrCl2 — CID 106870696

IUPAC1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-2-chloro-4-methylbenzene
SMILESCc1ccc(CC(CBr)Cc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C17H17BrCl2/c1-12-2-5-15(17(20)8-12)10-14(11-18)9-13-3-6-16(19)7-4-13/h2-8,14H,9-11H2,1H3
InChIKeyPDEMSAKVADERST-UHFFFAOYSA-N
MW372.13 g/mol
LogP6.10
Rot. Bonds5

About 1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-2-chloro-4-methylbenzene

1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-2-chloro-4-methylbenzene (PubChem CID 106870696) has the molecular formula C17H17BrCl2 and a molecular weight of 372.13 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-2-chloro-4-methylbenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-2-chloro-4-methylbenzene
PubChem CID106870696
Molecular FormulaC17H17BrCl2
Molecular Weight372.13 g/mol
Exact Mass369.99
IUPAC Name1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-2-chloro-4-methylbenzene
SMILESCc1ccc(CC(CBr)Cc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C17H17BrCl2/c1-12-2-5-15(17(20)8-12)10-14(11-18)9-13-3-6-16(19)7-4-13/h2-8,14H,9-11H2,1H3
InChIKeyPDEMSAKVADERST-UHFFFAOYSA-N
XLogP6.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.13
LogP ≤ 56.10
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

2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1,4-dichlorobenzene
CID 66042274
1-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-2-chloro-4-fluorobenzene
CID 66042283
1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-4-propan-2-ylbenzene
CID 66041082
1-(4-bromophenyl)-3-(2-chloro-4-methylphenyl)propan-2-ol
CID 106867244
2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1,3-dichlorobenzene
CID 66040669
1-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-3,5-dimethylbenzene
CID 66041072
1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-4-iodobenzene
CID 66043094
1-(2-chloro-4-methylphenyl)-3-(2,4-dichlorophenyl)propan-2-ol
CID 106867255
4-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-2-chloro-1-fluorobenzene
CID 103042082
2-chloro-1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene
CID 106870664
2-[(2-chloro-4-methylphenyl)methyl]butan-1-ol
CID 106870597
2-chloro-1-[2-(chloromethyl)-4-methylpentyl]-4-methylbenzene
CID 106870652

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-2-chloro-4-methylbenzene?
The IUPAC name of 1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-2-chloro-4-methylbenzene (CID 106870696) is 1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-2-chloro-4-methylbenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-2-chloro-4-methylbenzene?
The canonical SMILES for 1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-2-chloro-4-methylbenzene is Cc1ccc(CC(CBr)Cc2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of 1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-2-chloro-4-methylbenzene?
The InChIKey is PDEMSAKVADERST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrCl2/c1-12-2-5-15(17(20)8-12)10-14(11-18)9-13-3-6-16(19)7-4-13/h2-8,14H,9-11H2,1H3.
What are the key properties of 1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-2-chloro-4-methylbenzene?
1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-2-chloro-4-methylbenzene has a molecular weight of 372.13 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-2-chloro-4-methylbenzene is sourced from PubChem (CID 106870696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).