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

C16H14Br2ClFO — CID 107959131

IUPAC1-bromo-3-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2,5-dimethylbenzene
SMILESCOc1c(C)cc(Br)c(C)c1C(Cl)c1ccc(F)c(Br)c1
InChIInChI=1S/C16H14Br2ClFO/c1-8-6-11(17)9(2)14(16(8)21-3)15(19)10-4-5-13(20)12(18)7-10/h4-7,15H,1-3H3
InChIKeyWVEQAYYYRPTTPS-UHFFFAOYSA-N
MW436.55 g/mol
LogP6.30
Rot. Bonds3

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

1-bromo-3-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2,5-dimethylbenzene (PubChem CID 107959131) has the molecular formula C16H14Br2ClFO and a molecular weight of 436.55 g/mol. Its IUPAC name is 1-bromo-3-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2,5-dimethylbenzene.

Molecular Properties

Compound Name1-bromo-3-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2,5-dimethylbenzene
PubChem CID107959131
Molecular FormulaC16H14Br2ClFO
Molecular Weight436.55 g/mol
Exact Mass433.91
IUPAC Name1-bromo-3-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2,5-dimethylbenzene
SMILESCOc1c(C)cc(Br)c(C)c1C(Cl)c1ccc(F)c(Br)c1
InChIInChI=1S/C16H14Br2ClFO/c1-8-6-11(17)9(2)14(16(8)21-3)15(19)10-4-5-13(20)12(18)7-10/h4-7,15H,1-3H3
InChIKeyWVEQAYYYRPTTPS-UHFFFAOYSA-N
XLogP6.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3-bromo-4-fluorophenyl)-(5-bromo-2-methoxy-3,6-dimethylphenyl)methanol
CID 107955751
1-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2-methylbenzene
CID 107958956
1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2,4-dimethoxybenzene
CID 107959175
1-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-fluoro-4,5-dimethoxybenzene
CID 107958879
1-bromo-4-[(3-bromo-4-fluorophenyl)-chloromethyl]-2,5-dimethoxybenzene
CID 107959191
3-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-chloromethyl]-2,5-dichlorothiophene
CID 107964976
2-bromo-4-[chloro-(3,4-difluorophenyl)methyl]-1-fluorobenzene
CID 79747375
2-bromo-4-[chloro-(2-chloro-6-fluorophenyl)methyl]-1-fluorobenzene
CID 79743561
2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-1,3,5-trifluorobenzene
CID 63429962
1-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene
CID 107958916
(5-bromo-2-methoxy-3,6-dimethylphenyl)-(3-chloro-4-iodophenyl)methanamine
CID 103220560
2-bromo-4-(dichloromethyl)-1-fluorobenzene
CID 70539346

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2,5-dimethylbenzene?
The IUPAC name of 1-bromo-3-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2,5-dimethylbenzene (CID 107959131) is 1-bromo-3-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2,5-dimethylbenzene.
What is the SMILES notation for 1-bromo-3-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2,5-dimethylbenzene?
The canonical SMILES for 1-bromo-3-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2,5-dimethylbenzene is COc1c(C)cc(Br)c(C)c1C(Cl)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-bromo-3-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2,5-dimethylbenzene?
The InChIKey is WVEQAYYYRPTTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2ClFO/c1-8-6-11(17)9(2)14(16(8)21-3)15(19)10-4-5-13(20)12(18)7-10/h4-7,15H,1-3H3.
What are the key properties of 1-bromo-3-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2,5-dimethylbenzene?
1-bromo-3-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2,5-dimethylbenzene has a molecular weight of 436.55 g/mol, XLogP of 6.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2,5-dimethylbenzene is sourced from PubChem (CID 107959131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).