1-[(2-bromo-5-methylphenyl)-chloromethyl]-2-chloro-4-fluoro-5-methylbenzene

C15H12BrCl2F — CID 81116914

IUPAC1-[(2-bromo-5-methylphenyl)-chloromethyl]-2-chloro-4-fluoro-5-methylbenzene
SMILESCc1ccc(Br)c(C(Cl)c2cc(C)c(F)cc2Cl)c1
InChIInChI=1S/C15H12BrCl2F/c1-8-3-4-12(16)10(5-8)15(18)11-6-9(2)14(19)7-13(11)17/h3-7,15H,1-2H3
InChIKeyHQKXSLZZCQVSQD-UHFFFAOYSA-N
MW362.07 g/mol
LogP6.19
Rot. Bonds2

About 1-[(2-bromo-5-methylphenyl)-chloromethyl]-2-chloro-4-fluoro-5-methylbenzene

1-[(2-bromo-5-methylphenyl)-chloromethyl]-2-chloro-4-fluoro-5-methylbenzene (PubChem CID 81116914) has the molecular formula C15H12BrCl2F and a molecular weight of 362.07 g/mol. Its IUPAC name is 1-[(2-bromo-5-methylphenyl)-chloromethyl]-2-chloro-4-fluoro-5-methylbenzene.

Molecular Properties

Compound Name1-[(2-bromo-5-methylphenyl)-chloromethyl]-2-chloro-4-fluoro-5-methylbenzene
PubChem CID81116914
Molecular FormulaC15H12BrCl2F
Molecular Weight362.07 g/mol
Exact Mass359.95
IUPAC Name1-[(2-bromo-5-methylphenyl)-chloromethyl]-2-chloro-4-fluoro-5-methylbenzene
SMILESCc1ccc(Br)c(C(Cl)c2cc(C)c(F)cc2Cl)c1
InChIInChI=1S/C15H12BrCl2F/c1-8-3-4-12(16)10(5-8)15(18)11-6-9(2)14(19)7-13(11)17/h3-7,15H,1-2H3
InChIKeyHQKXSLZZCQVSQD-UHFFFAOYSA-N
XLogP6.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.07
LogP ≤ 56.19
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-[(2-bromo-5-methylphenyl)-chloromethyl]-2-chloro-4,5-dimethylbenzene
CID 113319625
1-chloro-2-[chloro-(2,4-dimethylphenyl)methyl]-5-fluoro-4-methylbenzene
CID 81050811
1-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81051365
N-[(2-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine
CID 81110203
1-[chloro-(2-chloro-4-methylphenyl)methyl]-2,4-difluoro-5-methylbenzene
CID 106863202
1-bromo-4-[(2-bromo-5-methylphenyl)-chloromethyl]-2,5-dimethylbenzene
CID 81112789
(2-chloro-4-fluoro-5-methylphenyl)-(2-fluoro-5-methylphenyl)methanol
CID 81045090
1-[(5-bromo-2-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethylbenzene
CID 115484618
1-chloro-2-[chloro-(2,3-dimethylphenyl)methyl]-5-fluoro-4-methylbenzene
CID 81050426
(2-chloro-4-fluoro-5-methylphenyl)-(2,5-dimethylphenyl)methanol
CID 81050730
(2-bromo-5-fluorophenyl)-(2-chloro-4-fluoro-5-methylphenyl)methanamine
CID 81045501
1-chloro-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-fluoro-4-methylbenzene
CID 81051129

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-methylphenyl)-chloromethyl]-2-chloro-4-fluoro-5-methylbenzene?
The IUPAC name of 1-[(2-bromo-5-methylphenyl)-chloromethyl]-2-chloro-4-fluoro-5-methylbenzene (CID 81116914) is 1-[(2-bromo-5-methylphenyl)-chloromethyl]-2-chloro-4-fluoro-5-methylbenzene.
What is the SMILES notation for 1-[(2-bromo-5-methylphenyl)-chloromethyl]-2-chloro-4-fluoro-5-methylbenzene?
The canonical SMILES for 1-[(2-bromo-5-methylphenyl)-chloromethyl]-2-chloro-4-fluoro-5-methylbenzene is Cc1ccc(Br)c(C(Cl)c2cc(C)c(F)cc2Cl)c1.
What is the InChIKey of 1-[(2-bromo-5-methylphenyl)-chloromethyl]-2-chloro-4-fluoro-5-methylbenzene?
The InChIKey is HQKXSLZZCQVSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrCl2F/c1-8-3-4-12(16)10(5-8)15(18)11-6-9(2)14(19)7-13(11)17/h3-7,15H,1-2H3.
What are the key properties of 1-[(2-bromo-5-methylphenyl)-chloromethyl]-2-chloro-4-fluoro-5-methylbenzene?
1-[(2-bromo-5-methylphenyl)-chloromethyl]-2-chloro-4-fluoro-5-methylbenzene has a molecular weight of 362.07 g/mol, XLogP of 6.19, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-methylphenyl)-chloromethyl]-2-chloro-4-fluoro-5-methylbenzene is sourced from PubChem (CID 81116914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).