1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene

C17H18BrF — CID 113396025

IUPAC1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene
SMILESCc1cc(F)cc(C(Br)Cc2cc(C)ccc2C)c1
InChIInChI=1S/C17H18BrF/c1-11-4-5-13(3)14(6-11)10-17(18)15-7-12(2)8-16(19)9-15/h4-9,17H,10H2,1-3H3
InChIKeyIQIAOWPWOIBBCS-UHFFFAOYSA-N
MW321.23 g/mol
LogP5.43
Rot. Bonds3

About 1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene

1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene (PubChem CID 113396025) has the molecular formula C17H18BrF and a molecular weight of 321.23 g/mol. Its IUPAC name is 1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene
PubChem CID113396025
Molecular FormulaC17H18BrF
Molecular Weight321.23 g/mol
Exact Mass320.06
IUPAC Name1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene
SMILESCc1cc(F)cc(C(Br)Cc2cc(C)ccc2C)c1
InChIInChI=1S/C17H18BrF/c1-11-4-5-13(3)14(6-11)10-17(18)15-7-12(2)8-16(19)9-15/h4-9,17H,10H2,1-3H3
InChIKeyIQIAOWPWOIBBCS-UHFFFAOYSA-N
XLogP5.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.23
LogP ≤ 55.43
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-[2-bromo-2-(3-methylphenyl)ethyl]-1,4-dimethylbenzene
CID 63531076
1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene
CID 113396021
2-[2-bromo-2-(4-methylsulfanylphenyl)ethyl]-1,4-dimethylbenzene
CID 79206222
1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2,4-difluorobenzene
CID 55219697
2-[2-bromo-2-(4-tert-butylphenyl)ethyl]-1,4-dimethylbenzene
CID 63439713
2-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene
CID 63435333
[1-(2-bromo-5-fluorophenyl)-3-(2,5-dimethylphenyl)propan-2-yl]hydrazine
CID 105297115
3-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2,4,5-trimethylfuran
CID 65152403
2-(2,5-dimethylphenyl)-1-(2,4,6-trifluorophenyl)ethanol
CID 62538036
1-(3,5-difluorophenyl)-2-(5-fluoro-2-methylphenyl)ethanamine
CID 105373778
2-(2,5-dimethylphenyl)-1-(5-fluoro-3-pyridinyl)ethanol
CID 114981178
3-(2,5-dimethylphenyl)-2-(4-fluorophenyl)propanenitrile
CID 82141326

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene?
The IUPAC name of 1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene (CID 113396025) is 1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene.
What is the SMILES notation for 1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene?
The canonical SMILES for 1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene is Cc1cc(F)cc(C(Br)Cc2cc(C)ccc2C)c1.
What is the InChIKey of 1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene?
The InChIKey is IQIAOWPWOIBBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF/c1-11-4-5-13(3)14(6-11)10-17(18)15-7-12(2)8-16(19)9-15/h4-9,17H,10H2,1-3H3.
What are the key properties of 1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene?
1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene has a molecular weight of 321.23 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene is sourced from PubChem (CID 113396025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).