5-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-1,3-dimethylbenzene

C16H15BrClF — CID 81324231

IUPAC5-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-1,3-dimethylbenzene
SMILESCc1cc(Cl)cc(C(Br)c2cc(C)c(F)c(C)c2)c1
InChIInChI=1S/C16H15BrClF/c1-9-4-12(8-14(18)5-9)15(17)13-6-10(2)16(19)11(3)7-13/h4-8,15H,1-3H3
InChIKeyUBCMIZHIJFNZRE-UHFFFAOYSA-N
MW341.65 g/mol
LogP5.89
Rot. Bonds2

About 5-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-1,3-dimethylbenzene

5-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-1,3-dimethylbenzene (PubChem CID 81324231) has the molecular formula C16H15BrClF and a molecular weight of 341.65 g/mol. Its IUPAC name is 5-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-1,3-dimethylbenzene
PubChem CID81324231
Molecular FormulaC16H15BrClF
Molecular Weight341.65 g/mol
Exact Mass340.00
IUPAC Name5-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-1,3-dimethylbenzene
SMILESCc1cc(Cl)cc(C(Br)c2cc(C)c(F)c(C)c2)c1
InChIInChI=1S/C16H15BrClF/c1-9-4-12(8-14(18)5-9)15(17)13-6-10(2)16(19)11(3)7-13/h4-8,15H,1-3H3
InChIKeyUBCMIZHIJFNZRE-UHFFFAOYSA-N
XLogP5.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.65
LogP ≤ 55.89
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

(3-chloro-5-methylphenyl)-(4-fluoro-3,5-dimethylphenyl)methanamine
CID 81323717
1-(3-chloro-5-methylphenyl)-1-(4-fluoro-3,5-dimethylphenyl)-N-methylmethanamine
CID 81323793
1-[bromo(phenyl)methyl]-3-chloro-5-methylbenzene
CID 81324401
1-[bromo-(4-methoxyphenyl)methyl]-3-chloro-5-methylbenzene
CID 81324402
1-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-4-methoxybenzene
CID 81324965
1-(3,5-dichlorophenyl)-1-(4-fluoro-3,5-dimethylphenyl)-N-methylmethanamine
CID 65299004
1-[bromo-(3-chloro-5-methylphenyl)methyl]-2,4-dichlorobenzene
CID 81324147
1-[bromo-(4-ethoxyphenyl)methyl]-3-chloro-5-methylbenzene
CID 81324561
2-[bromo-(3-chloro-5-methylphenyl)methyl]-3-chlorothiophene
CID 81324150
1-[bromo-(3-chloro-5-methylphenyl)methyl]-2,4-dimethoxybenzene
CID 81324228
1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-3-chloro-5-methylbenzene
CID 81324802
1-(3-chloro-5-methylphenyl)propan-1-ol
CID 115787792

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-1,3-dimethylbenzene?
The IUPAC name of 5-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-1,3-dimethylbenzene (CID 81324231) is 5-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-1,3-dimethylbenzene.
What is the SMILES notation for 5-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-1,3-dimethylbenzene?
The canonical SMILES for 5-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-1,3-dimethylbenzene is Cc1cc(Cl)cc(C(Br)c2cc(C)c(F)c(C)c2)c1.
What is the InChIKey of 5-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-1,3-dimethylbenzene?
The InChIKey is UBCMIZHIJFNZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClF/c1-9-4-12(8-14(18)5-9)15(17)13-6-10(2)16(19)11(3)7-13/h4-8,15H,1-3H3.
What are the key properties of 5-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-1,3-dimethylbenzene?
5-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-1,3-dimethylbenzene has a molecular weight of 341.65 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-1,3-dimethylbenzene is sourced from PubChem (CID 81324231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).