1-[bromo-(4-propylphenyl)methyl]-2-chloro-4-methylbenzene

C17H18BrCl — CID 106863055

IUPAC1-[bromo-(4-propylphenyl)methyl]-2-chloro-4-methylbenzene
SMILESCCCc1ccc(C(Br)c2ccc(C)cc2Cl)cc1
InChIInChI=1S/C17H18BrCl/c1-3-4-13-6-8-14(9-7-13)17(18)15-10-5-12(2)11-16(15)19/h5-11,17H,3-4H2,1-2H3
InChIKeyQPGFQEODJNSLOV-UHFFFAOYSA-N
MW337.69 g/mol
LogP6.09
Rot. Bonds4

About 1-[bromo-(4-propylphenyl)methyl]-2-chloro-4-methylbenzene

1-[bromo-(4-propylphenyl)methyl]-2-chloro-4-methylbenzene (PubChem CID 106863055) has the molecular formula C17H18BrCl and a molecular weight of 337.69 g/mol. Its IUPAC name is 1-[bromo-(4-propylphenyl)methyl]-2-chloro-4-methylbenzene.

Molecular Properties

Compound Name1-[bromo-(4-propylphenyl)methyl]-2-chloro-4-methylbenzene
PubChem CID106863055
Molecular FormulaC17H18BrCl
Molecular Weight337.69 g/mol
Exact Mass336.03
IUPAC Name1-[bromo-(4-propylphenyl)methyl]-2-chloro-4-methylbenzene
SMILESCCCc1ccc(C(Br)c2ccc(C)cc2Cl)cc1
InChIInChI=1S/C17H18BrCl/c1-3-4-13-6-8-14(9-7-13)17(18)15-10-5-12(2)11-16(15)19/h5-11,17H,3-4H2,1-2H3
InChIKeyQPGFQEODJNSLOV-UHFFFAOYSA-N
XLogP6.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.69
LogP ≤ 56.09
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-(4-fluorophenyl)methyl]-2-chloro-4-methylbenzene
CID 106862999
2-[bromo-(4-propylphenyl)methyl]-1,4-dichlorobenzene
CID 55198580
1-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-methylbenzene
CID 106863049
1-[bromo-(4-ethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 113319679
1-[bromo-(3-bromo-4-fluorophenyl)methyl]-2-chloro-4-methylbenzene
CID 106863207
1-[bromo-(4-methylphenyl)methyl]-2-chloro-4-methoxybenzene
CID 55197646
4-bromo-1-[bromo-(4-ethoxyphenyl)methyl]-2-chlorobenzene
CID 63437055
1-[bromo-(4-propylphenyl)methyl]-2-iodo-3-methylbenzene
CID 114029495
1-[bromo-(4-butylphenyl)methyl]-4-propylbenzene
CID 139632496
1-(4-bromo-2-methylphenyl)-N-methyl-1-(4-propylphenyl)methanamine
CID 43629813
1-bromo-4-[bromo-(4-butylphenyl)methyl]-2-chlorobenzene
CID 81307567
1-(4-bromo-2-chlorophenyl)-1-(4-butylphenyl)-N-methylmethanamine
CID 43805236

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(4-propylphenyl)methyl]-2-chloro-4-methylbenzene?
The IUPAC name of 1-[bromo-(4-propylphenyl)methyl]-2-chloro-4-methylbenzene (CID 106863055) is 1-[bromo-(4-propylphenyl)methyl]-2-chloro-4-methylbenzene.
What is the SMILES notation for 1-[bromo-(4-propylphenyl)methyl]-2-chloro-4-methylbenzene?
The canonical SMILES for 1-[bromo-(4-propylphenyl)methyl]-2-chloro-4-methylbenzene is CCCc1ccc(C(Br)c2ccc(C)cc2Cl)cc1.
What is the InChIKey of 1-[bromo-(4-propylphenyl)methyl]-2-chloro-4-methylbenzene?
The InChIKey is QPGFQEODJNSLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrCl/c1-3-4-13-6-8-14(9-7-13)17(18)15-10-5-12(2)11-16(15)19/h5-11,17H,3-4H2,1-2H3.
What are the key properties of 1-[bromo-(4-propylphenyl)methyl]-2-chloro-4-methylbenzene?
1-[bromo-(4-propylphenyl)methyl]-2-chloro-4-methylbenzene has a molecular weight of 337.69 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(4-propylphenyl)methyl]-2-chloro-4-methylbenzene is sourced from PubChem (CID 106863055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).