1,4-dibromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylbenzene

C14H9Br3ClF — CID 81474193

IUPAC1,4-dibromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylbenzene
SMILESCc1cc(Br)c(C(Cl)c2ccc(Br)c(F)c2)cc1Br
InChIInChI=1S/C14H9Br3ClF/c1-7-4-12(17)9(6-11(7)16)14(18)8-2-3-10(15)13(19)5-8/h2-6,14H,1H3
InChIKeyAMVHBDPXSVAVIU-UHFFFAOYSA-N
MW471.39 g/mol
LogP6.75
Rot. Bonds2

About 1,4-dibromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylbenzene

1,4-dibromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylbenzene (PubChem CID 81474193) has the molecular formula C14H9Br3ClF and a molecular weight of 471.39 g/mol. Its IUPAC name is 1,4-dibromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylbenzene.

Molecular Properties

Compound Name1,4-dibromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylbenzene
PubChem CID81474193
Molecular FormulaC14H9Br3ClF
Molecular Weight471.39 g/mol
Exact Mass467.79
IUPAC Name1,4-dibromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylbenzene
SMILESCc1cc(Br)c(C(Cl)c2ccc(Br)c(F)c2)cc1Br
InChIInChI=1S/C14H9Br3ClF/c1-7-4-12(17)9(6-11(7)16)14(18)8-2-3-10(15)13(19)5-8/h2-6,14H,1H3
InChIKeyAMVHBDPXSVAVIU-UHFFFAOYSA-N
XLogP6.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.39
LogP ≤ 56.75
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-chlorophenyl)-chloromethyl]-5-methylbenzene
CID 81472967
1,4-dibromo-2-[chloro-(3,5-difluorophenyl)methyl]-5-methylbenzene
CID 81473564
1,4-dibromo-2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-methylbenzene
CID 81474075
1-bromo-4-[chloro-(4-methoxy-2-methylphenyl)methyl]-2-fluorobenzene
CID 63430104
5-[chloro-(2,5-dibromo-4-methylphenyl)methyl]-2,3-dihydro-1H-indene
CID 81473689
1,4-dibromo-2-[chloro-(3-iodophenyl)methyl]-5-methylbenzene
CID 81472849
1-[(4-bromo-3-fluorophenyl)-chloromethyl]-2-fluoro-4,5-dimethoxybenzene
CID 63447592
1,4-dibromo-2-[chloro-(2-chloro-6-fluorophenyl)methyl]-5-methylbenzene
CID 81473874
1,4-dibromo-2-[chloro-(3-methylsulfonylphenyl)methyl]-5-methylbenzene
CID 81474086
1-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2-methylbenzene
CID 107958956
1-[(3-bromo-4-methylphenyl)-chloromethyl]-2,4-difluoro-5-methylbenzene
CID 81476007

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylbenzene?
The IUPAC name of 1,4-dibromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylbenzene (CID 81474193) is 1,4-dibromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylbenzene.
What is the SMILES notation for 1,4-dibromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylbenzene?
The canonical SMILES for 1,4-dibromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylbenzene is Cc1cc(Br)c(C(Cl)c2ccc(Br)c(F)c2)cc1Br.
What is the InChIKey of 1,4-dibromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylbenzene?
The InChIKey is AMVHBDPXSVAVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br3ClF/c1-7-4-12(17)9(6-11(7)16)14(18)8-2-3-10(15)13(19)5-8/h2-6,14H,1H3.
What are the key properties of 1,4-dibromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylbenzene?
1,4-dibromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylbenzene has a molecular weight of 471.39 g/mol, XLogP of 6.75, 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-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylbenzene is sourced from PubChem (CID 81474193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).