1-[bromo-(3,5-difluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene

C18H19BrF2 — CID 63437997

IUPAC1-[bromo-(3,5-difluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene
SMILESCc1c(C)c(C)c(C(Br)c2cc(F)cc(F)c2)c(C)c1C
InChIInChI=1S/C18H19BrF2/c1-9-10(2)12(4)17(13(5)11(9)3)18(19)14-6-15(20)8-16(21)7-14/h6-8,18H,1-5H3
InChIKeyROFLPUUWUASICP-UHFFFAOYSA-N
MW353.25 g/mol
LogP5.99
Rot. Bonds2

About 1-[bromo-(3,5-difluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene

1-[bromo-(3,5-difluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene (PubChem CID 63437997) has the molecular formula C18H19BrF2 and a molecular weight of 353.25 g/mol. Its IUPAC name is 1-[bromo-(3,5-difluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene.

Molecular Properties

Compound Name1-[bromo-(3,5-difluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene
PubChem CID63437997
Molecular FormulaC18H19BrF2
Molecular Weight353.25 g/mol
Exact Mass352.06
IUPAC Name1-[bromo-(3,5-difluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene
SMILESCc1c(C)c(C)c(C(Br)c2cc(F)cc(F)c2)c(C)c1C
InChIInChI=1S/C18H19BrF2/c1-9-10(2)12(4)17(13(5)11(9)3)18(19)14-6-15(20)8-16(21)7-14/h6-8,18H,1-5H3
InChIKeyROFLPUUWUASICP-UHFFFAOYSA-N
XLogP5.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.25
LogP ≤ 55.99
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-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene
CID 63438166
3-[bromo-(2,4,6-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 65100639
1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3,5-difluorobenzene
CID 63442839
2-[bromo-(4-propan-2-ylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106880016
3-[bromo-(3,5-dibromophenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 107980891
3-[bromo-(3,5-dichlorophenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 63442400
2-[bromo-(3-bromo-4-methylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879999
1-[bromo-(3,5-difluorophenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477452
3-[bromo-(4-chloro-3-fluorophenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 107991664
2-[bromo-(3-chloro-4-methylphenyl)methyl]-1,3,5-trifluorobenzene
CID 63438556
3-[bromo-(3,4-dimethylphenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 63442265
2-[bromo-(3,5-difluorophenyl)methyl]-5-chlorothiophene
CID 63441429

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(3,5-difluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene?
The IUPAC name of 1-[bromo-(3,5-difluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene (CID 63437997) is 1-[bromo-(3,5-difluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene.
What is the SMILES notation for 1-[bromo-(3,5-difluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene?
The canonical SMILES for 1-[bromo-(3,5-difluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene is Cc1c(C)c(C)c(C(Br)c2cc(F)cc(F)c2)c(C)c1C.
What is the InChIKey of 1-[bromo-(3,5-difluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene?
The InChIKey is ROFLPUUWUASICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrF2/c1-9-10(2)12(4)17(13(5)11(9)3)18(19)14-6-15(20)8-16(21)7-14/h6-8,18H,1-5H3.
What are the key properties of 1-[bromo-(3,5-difluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene?
1-[bromo-(3,5-difluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene has a molecular weight of 353.25 g/mol, XLogP of 5.99, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(3,5-difluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene is sourced from PubChem (CID 63437997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).