2-[bromo-(4-propan-2-ylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene

C18H20BrF — CID 106880016

IUPAC2-[bromo-(4-propan-2-ylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
SMILESCc1cc(F)cc(C)c1C(Br)c1ccc(C(C)C)cc1
InChIInChI=1S/C18H20BrF/c1-11(2)14-5-7-15(8-6-14)18(19)17-12(3)9-16(20)10-13(17)4/h5-11,18H,1-4H3
InChIKeyZEKHBBHRMSPQBW-UHFFFAOYSA-N
MW335.26 g/mol
LogP6.05
Rot. Bonds3

About 2-[bromo-(4-propan-2-ylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene

2-[bromo-(4-propan-2-ylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene (PubChem CID 106880016) has the molecular formula C18H20BrF and a molecular weight of 335.26 g/mol. Its IUPAC name is 2-[bromo-(4-propan-2-ylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-[bromo-(4-propan-2-ylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
PubChem CID106880016
Molecular FormulaC18H20BrF
Molecular Weight335.26 g/mol
Exact Mass334.07
IUPAC Name2-[bromo-(4-propan-2-ylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
SMILESCc1cc(F)cc(C)c1C(Br)c1ccc(C(C)C)cc1
InChIInChI=1S/C18H20BrF/c1-11(2)14-5-7-15(8-6-14)18(19)17-12(3)9-16(20)10-13(17)4/h5-11,18H,1-4H3
InChIKeyZEKHBBHRMSPQBW-UHFFFAOYSA-N
XLogP6.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.26
LogP ≤ 56.05
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

2-[bromo-(3-bromo-4-methylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879999
2-[bromo-(4-ethoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106880050
2-[bromo-(2-chloro-4-fluorophenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879876
2-[bromo-(3-chloro-4-methylphenyl)methyl]-1,3,5-trifluorobenzene
CID 63438556
2-[bromo-(2-bromo-5-fluorophenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879985
2-[bromo-(2,5-dibromophenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106880040
2-[bromo-(3,4-dimethylphenyl)methyl]-1,3,5-trimethylbenzene
CID 55197972
2-[bromo-(4-fluoro-2-iodophenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 114029530
2-[bromo-(4-propan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene
CID 65432906
2-(1-bromo-2,2-difluoroethyl)-5-fluoro-1,3-dimethylbenzene
CID 106880010
(4-fluoro-3,5-dimethylphenyl)-(4-propan-2-ylphenyl)methanol
CID 65297282
1-fluoro-4-propan-2-ylbenzene;2-methylpropane
CID 177367696

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-propan-2-ylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene?
The IUPAC name of 2-[bromo-(4-propan-2-ylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene (CID 106880016) is 2-[bromo-(4-propan-2-ylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene.
What is the SMILES notation for 2-[bromo-(4-propan-2-ylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene?
The canonical SMILES for 2-[bromo-(4-propan-2-ylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene is Cc1cc(F)cc(C)c1C(Br)c1ccc(C(C)C)cc1.
What is the InChIKey of 2-[bromo-(4-propan-2-ylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene?
The InChIKey is ZEKHBBHRMSPQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrF/c1-11(2)14-5-7-15(8-6-14)18(19)17-12(3)9-16(20)10-13(17)4/h5-11,18H,1-4H3.
What are the key properties of 2-[bromo-(4-propan-2-ylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene?
2-[bromo-(4-propan-2-ylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene has a molecular weight of 335.26 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-propan-2-ylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene is sourced from PubChem (CID 106880016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).