1,4-dibromo-2-[chloro-(3,5-difluorophenyl)methyl]-5-methylbenzene

C14H9Br2ClF2 — CID 81473564

IUPAC1,4-dibromo-2-[chloro-(3,5-difluorophenyl)methyl]-5-methylbenzene
SMILESCc1cc(Br)c(C(Cl)c2cc(F)cc(F)c2)cc1Br
InChIInChI=1S/C14H9Br2ClF2/c1-7-2-13(16)11(6-12(7)15)14(17)8-3-9(18)5-10(19)4-8/h2-6,14H,1H3
InChIKeyBJGUGJWTDDAHDV-UHFFFAOYSA-N
MW410.48 g/mol
LogP6.13
Rot. Bonds2

About 1,4-dibromo-2-[chloro-(3,5-difluorophenyl)methyl]-5-methylbenzene

1,4-dibromo-2-[chloro-(3,5-difluorophenyl)methyl]-5-methylbenzene (PubChem CID 81473564) has the molecular formula C14H9Br2ClF2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 1,4-dibromo-2-[chloro-(3,5-difluorophenyl)methyl]-5-methylbenzene.

Molecular Properties

Compound Name1,4-dibromo-2-[chloro-(3,5-difluorophenyl)methyl]-5-methylbenzene
PubChem CID81473564
Molecular FormulaC14H9Br2ClF2
Molecular Weight410.48 g/mol
Exact Mass407.87
IUPAC Name1,4-dibromo-2-[chloro-(3,5-difluorophenyl)methyl]-5-methylbenzene
SMILESCc1cc(Br)c(C(Cl)c2cc(F)cc(F)c2)cc1Br
InChIInChI=1S/C14H9Br2ClF2/c1-7-2-13(16)11(6-12(7)15)14(17)8-3-9(18)5-10(19)4-8/h2-6,14H,1H3
InChIKeyBJGUGJWTDDAHDV-UHFFFAOYSA-N
XLogP6.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 56.13
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

1,4-dibromo-2-[chloro-(3-fluorophenyl)methyl]-5-methylbenzene
CID 81473803
1,4-dibromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylbenzene
CID 81474193
1,4-dibromo-2-[(4-bromo-3-chlorophenyl)-chloromethyl]-5-methylbenzene
CID 81472967
1,4-dibromo-2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-methylbenzene
CID 81474075
1,4-dibromo-2-[chloro-(2-chloro-4-fluorophenyl)methyl]-5-methylbenzene
CID 81472723
3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]thiophene
CID 81474189
1-bromo-4-[chloro-(2,4,6-trifluorophenyl)methyl]-2,5-dimethylbenzene
CID 65100197
1,4-dibromo-2-[chloro-(3-iodophenyl)methyl]-5-methylbenzene
CID 81472849
1,4-dibromo-2-[1-chloro-2-(4-fluorophenyl)ethyl]-5-methylbenzene
CID 81472720
1,4-dibromo-2-[chloro-(2-chloro-6-fluorophenyl)methyl]-5-methylbenzene
CID 81473874
1-bromo-2-[(3-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxybenzene
CID 63432255
1,4-dibromo-2-(1-chloro-2,2,2-trifluoroethyl)-5-methylbenzene
CID 81473344

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2-[chloro-(3,5-difluorophenyl)methyl]-5-methylbenzene?
The IUPAC name of 1,4-dibromo-2-[chloro-(3,5-difluorophenyl)methyl]-5-methylbenzene (CID 81473564) is 1,4-dibromo-2-[chloro-(3,5-difluorophenyl)methyl]-5-methylbenzene.
What is the SMILES notation for 1,4-dibromo-2-[chloro-(3,5-difluorophenyl)methyl]-5-methylbenzene?
The canonical SMILES for 1,4-dibromo-2-[chloro-(3,5-difluorophenyl)methyl]-5-methylbenzene is Cc1cc(Br)c(C(Cl)c2cc(F)cc(F)c2)cc1Br.
What is the InChIKey of 1,4-dibromo-2-[chloro-(3,5-difluorophenyl)methyl]-5-methylbenzene?
The InChIKey is BJGUGJWTDDAHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2ClF2/c1-7-2-13(16)11(6-12(7)15)14(17)8-3-9(18)5-10(19)4-8/h2-6,14H,1H3.
What are the key properties of 1,4-dibromo-2-[chloro-(3,5-difluorophenyl)methyl]-5-methylbenzene?
1,4-dibromo-2-[chloro-(3,5-difluorophenyl)methyl]-5-methylbenzene has a molecular weight of 410.48 g/mol, XLogP of 6.13, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2-[chloro-(3,5-difluorophenyl)methyl]-5-methylbenzene is sourced from PubChem (CID 81473564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).