1-[(3-bromo-2-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene

C15H12BrCl2F — CID 114020868

IUPAC1-[(3-bromo-2-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene
SMILESCc1cc(C(Cl)c2cccc(Br)c2F)c(C)cc1Cl
InChIInChI=1S/C15H12BrCl2F/c1-8-7-13(17)9(2)6-11(8)14(18)10-4-3-5-12(16)15(10)19/h3-7,14H,1-2H3
InChIKeyNWLJFBBSYXHNLN-UHFFFAOYSA-N
MW362.07 g/mol
LogP6.19
Rot. Bonds2

About 1-[(3-bromo-2-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene

1-[(3-bromo-2-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene (PubChem CID 114020868) has the molecular formula C15H12BrCl2F and a molecular weight of 362.07 g/mol. Its IUPAC name is 1-[(3-bromo-2-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene.

Molecular Properties

Compound Name1-[(3-bromo-2-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene
PubChem CID114020868
Molecular FormulaC15H12BrCl2F
Molecular Weight362.07 g/mol
Exact Mass359.95
IUPAC Name1-[(3-bromo-2-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene
SMILESCc1cc(C(Cl)c2cccc(Br)c2F)c(C)cc1Cl
InChIInChI=1S/C15H12BrCl2F/c1-8-7-13(17)9(2)6-11(8)14(18)10-4-3-5-12(16)15(10)19/h3-7,14H,1-2H3
InChIKeyNWLJFBBSYXHNLN-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-6-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene
CID 114560686
1-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene
CID 107958916
1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,5-dichloro-4-methoxybenzene
CID 107959110
1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,3,4,5,6-pentamethylbenzene
CID 107955880
1-bromo-3-[chloro-(2,4-difluorophenyl)methyl]-2-fluorobenzene
CID 107955921
1-bromo-4-[bromo-(3-bromo-2-fluorophenyl)methyl]-2,5-dimethylbenzene
CID 107958908
(3-bromo-2-fluorophenyl)-(4-chloro-2-methylphenyl)methanamine
CID 114028370
(3-bromo-2-fluorophenyl)-(2-fluoro-3-methylphenyl)methanol
CID 106648481
(3-bromo-2-fluorophenyl)-(2,4-difluoro-5-methylphenyl)methanol
CID 106648345
1-bromo-3-(3-chlorobutan-2-yl)-2-fluorobenzene
CID 106646503
(3-bromo-2-fluorophenyl)-(4-fluoro-3,5-dimethylphenyl)methanol
CID 107955673
2-bromo-5-[(3-bromo-2-fluorophenyl)-chloromethyl]thiophene
CID 107957784

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene?
The IUPAC name of 1-[(3-bromo-2-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene (CID 114020868) is 1-[(3-bromo-2-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene.
What is the SMILES notation for 1-[(3-bromo-2-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene?
The canonical SMILES for 1-[(3-bromo-2-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene is Cc1cc(C(Cl)c2cccc(Br)c2F)c(C)cc1Cl.
What is the InChIKey of 1-[(3-bromo-2-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene?
The InChIKey is NWLJFBBSYXHNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrCl2F/c1-8-7-13(17)9(2)6-11(8)14(18)10-4-3-5-12(16)15(10)19/h3-7,14H,1-2H3.
What are the key properties of 1-[(3-bromo-2-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene?
1-[(3-bromo-2-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene 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-[(3-bromo-2-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene is sourced from PubChem (CID 114020868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).