1-[chloro-(3,5-dibromophenyl)methyl]-2,4-difluoro-5-methylbenzene

C14H9Br2ClF2 — CID 114023654

IUPAC1-[chloro-(3,5-dibromophenyl)methyl]-2,4-difluoro-5-methylbenzene
SMILESCc1cc(C(Cl)c2cc(Br)cc(Br)c2)c(F)cc1F
InChIInChI=1S/C14H9Br2ClF2/c1-7-2-11(13(19)6-12(7)18)14(17)8-3-9(15)5-10(16)4-8/h2-6,14H,1H3
InChIKeyBJUTXVGOJYRMOT-UHFFFAOYSA-N
MW410.48 g/mol
LogP6.13
Rot. Bonds2

About 1-[chloro-(3,5-dibromophenyl)methyl]-2,4-difluoro-5-methylbenzene

1-[chloro-(3,5-dibromophenyl)methyl]-2,4-difluoro-5-methylbenzene (PubChem CID 114023654) has the molecular formula C14H9Br2ClF2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 1-[chloro-(3,5-dibromophenyl)methyl]-2,4-difluoro-5-methylbenzene.

Molecular Properties

Compound Name1-[chloro-(3,5-dibromophenyl)methyl]-2,4-difluoro-5-methylbenzene
PubChem CID114023654
Molecular FormulaC14H9Br2ClF2
Molecular Weight410.48 g/mol
Exact Mass407.87
IUPAC Name1-[chloro-(3,5-dibromophenyl)methyl]-2,4-difluoro-5-methylbenzene
SMILESCc1cc(C(Cl)c2cc(Br)cc(Br)c2)c(F)cc1F
InChIInChI=1S/C14H9Br2ClF2/c1-7-2-11(13(19)6-12(7)18)14(17)8-3-9(15)5-10(16)4-8/h2-6,14H,1H3
InChIKeyBJUTXVGOJYRMOT-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-[(3-bromo-5-chlorophenyl)-chloromethyl]-2,5-difluoro-4-methylbenzene
CID 107959015
1-[(3-bromo-4-methylphenyl)-chloromethyl]-2,4-difluoro-5-methylbenzene
CID 81476007
5-[chloro-(3,5-dibromophenyl)methyl]-2-fluoro-1,3-dimethylbenzene
CID 107980953
1-[chloro-(3-chlorophenyl)methyl]-2,4-difluoro-5-methylbenzene
CID 79731389
1-chloro-2-[chloro-(3,5-dichlorophenyl)methyl]-5-fluoro-4-methylbenzene
CID 81050504
(3-bromo-5-methylphenyl)-(2,4-difluoro-5-methylphenyl)methanamine
CID 104851342
1-bromo-3-[chloro-(2,5-difluorophenyl)methyl]-5-fluorobenzene
CID 63430531
1-[chloro-(2-chloro-4-methylphenyl)methyl]-2,4-difluoro-5-methylbenzene
CID 106863202
1-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2,4-difluoro-5-methylbenzene
CID 79725024
1-[(5-bromo-2-iodophenyl)-chloromethyl]-2,5-difluoro-4-methylbenzene
CID 114033442
3-[chloro-(3,5-dibromophenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 107980826
1-[chloro-(3,5-dibromophenyl)methyl]-4-fluoronaphthalene
CID 107980937

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(3,5-dibromophenyl)methyl]-2,4-difluoro-5-methylbenzene?
The IUPAC name of 1-[chloro-(3,5-dibromophenyl)methyl]-2,4-difluoro-5-methylbenzene (CID 114023654) is 1-[chloro-(3,5-dibromophenyl)methyl]-2,4-difluoro-5-methylbenzene.
What is the SMILES notation for 1-[chloro-(3,5-dibromophenyl)methyl]-2,4-difluoro-5-methylbenzene?
The canonical SMILES for 1-[chloro-(3,5-dibromophenyl)methyl]-2,4-difluoro-5-methylbenzene is Cc1cc(C(Cl)c2cc(Br)cc(Br)c2)c(F)cc1F.
What is the InChIKey of 1-[chloro-(3,5-dibromophenyl)methyl]-2,4-difluoro-5-methylbenzene?
The InChIKey is BJUTXVGOJYRMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2ClF2/c1-7-2-11(13(19)6-12(7)18)14(17)8-3-9(15)5-10(16)4-8/h2-6,14H,1H3.
What are the key properties of 1-[chloro-(3,5-dibromophenyl)methyl]-2,4-difluoro-5-methylbenzene?
1-[chloro-(3,5-dibromophenyl)methyl]-2,4-difluoro-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-[chloro-(3,5-dibromophenyl)methyl]-2,4-difluoro-5-methylbenzene is sourced from PubChem (CID 114023654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).