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

C17H17Br2Cl — CID 107980826

IUPAC3-[chloro-(3,5-dibromophenyl)methyl]-1,2,4,5-tetramethylbenzene
SMILESCc1cc(C)c(C)c(C(Cl)c2cc(Br)cc(Br)c2)c1C
InChIInChI=1S/C17H17Br2Cl/c1-9-5-10(2)12(4)16(11(9)3)17(20)13-6-14(18)8-15(19)7-13/h5-8,17H,1-4H3
InChIKeyBVZKVSJLALRQJC-UHFFFAOYSA-N
MW416.58 g/mol
LogP6.77
Rot. Bonds2

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

3-[chloro-(3,5-dibromophenyl)methyl]-1,2,4,5-tetramethylbenzene (PubChem CID 107980826) has the molecular formula C17H17Br2Cl and a molecular weight of 416.58 g/mol. Its IUPAC name is 3-[chloro-(3,5-dibromophenyl)methyl]-1,2,4,5-tetramethylbenzene.

Molecular Properties

Compound Name3-[chloro-(3,5-dibromophenyl)methyl]-1,2,4,5-tetramethylbenzene
PubChem CID107980826
Molecular FormulaC17H17Br2Cl
Molecular Weight416.58 g/mol
Exact Mass413.94
IUPAC Name3-[chloro-(3,5-dibromophenyl)methyl]-1,2,4,5-tetramethylbenzene
SMILESCc1cc(C)c(C)c(C(Cl)c2cc(Br)cc(Br)c2)c1C
InChIInChI=1S/C17H17Br2Cl/c1-9-5-10(2)12(4)16(11(9)3)17(20)13-6-14(18)8-15(19)7-13/h5-8,17H,1-4H3
InChIKeyBVZKVSJLALRQJC-UHFFFAOYSA-N
XLogP6.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.58
LogP ≤ 56.77
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-[(3-bromo-5-chlorophenyl)-chloromethyl]-1,2,4,5-tetramethylbenzene
CID 107955917
3-[bromo-(3,5-dibromophenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 107980891
5-[chloro-(3,5-dibromophenyl)methyl]-2-fluoro-1,3-dimethylbenzene
CID 107980953
3-[chloro-(4-propan-2-ylphenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 63433601
(3-bromo-5-chlorophenyl)-(2,3,5,6-tetramethylphenyl)methanol
CID 107955397
3-[(2-bromo-3-methylphenyl)-chloromethyl]-1,2,4,5-tetramethylbenzene
CID 107983453
1-[chloro-(3,5-dibromophenyl)methyl]-2,4-difluoro-5-methylbenzene
CID 114023654
(3-bromophenyl)-(2,3,5,6-tetramethylphenyl)methanamine
CID 43107406
2-[(3-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trifluorobenzene
CID 63430505
(3,5-dibromophenyl)-(2,3,4,5,6-pentamethylphenyl)methanol
CID 107980708
1-[chloro-(3,4-dimethylphenyl)methyl]-2,3,4,5,6-pentamethylbenzene
CID 63429571
1-[(3-bromo-5-chlorophenyl)-chloromethyl]-2,5-difluoro-4-methylbenzene
CID 107959015

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(3,5-dibromophenyl)methyl]-1,2,4,5-tetramethylbenzene?
The IUPAC name of 3-[chloro-(3,5-dibromophenyl)methyl]-1,2,4,5-tetramethylbenzene (CID 107980826) is 3-[chloro-(3,5-dibromophenyl)methyl]-1,2,4,5-tetramethylbenzene.
What is the SMILES notation for 3-[chloro-(3,5-dibromophenyl)methyl]-1,2,4,5-tetramethylbenzene?
The canonical SMILES for 3-[chloro-(3,5-dibromophenyl)methyl]-1,2,4,5-tetramethylbenzene is Cc1cc(C)c(C)c(C(Cl)c2cc(Br)cc(Br)c2)c1C.
What is the InChIKey of 3-[chloro-(3,5-dibromophenyl)methyl]-1,2,4,5-tetramethylbenzene?
The InChIKey is BVZKVSJLALRQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2Cl/c1-9-5-10(2)12(4)16(11(9)3)17(20)13-6-14(18)8-15(19)7-13/h5-8,17H,1-4H3.
What are the key properties of 3-[chloro-(3,5-dibromophenyl)methyl]-1,2,4,5-tetramethylbenzene?
3-[chloro-(3,5-dibromophenyl)methyl]-1,2,4,5-tetramethylbenzene has a molecular weight of 416.58 g/mol, XLogP of 6.77, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(3,5-dibromophenyl)methyl]-1,2,4,5-tetramethylbenzene is sourced from PubChem (CID 107980826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).