1-bromo-5-fluoro-3-methyl-2-(2-methylprop-1-enyl)benzene;ethane

C13H18BrF — CID 145356267

IUPAC1-bromo-5-fluoro-3-methyl-2-(2-methylprop-1-enyl)benzene;ethane
SMILESCC.CC(C)=Cc1c(C)cc(F)cc1Br
InChIInChI=1S/C11H12BrF.C2H6/c1-7(2)4-10-8(3)5-9(13)6-11(10)12;1-2/h4-6H,1-3H3;1-2H3
InChIKeyLUYACWHKSGAIOQ-UHFFFAOYSA-N
MW273.19 g/mol
LogP5.35
Rot. Bonds1

About 1-bromo-5-fluoro-3-methyl-2-(2-methylprop-1-enyl)benzene;ethane

1-bromo-5-fluoro-3-methyl-2-(2-methylprop-1-enyl)benzene;ethane (PubChem CID 145356267) has the molecular formula C13H18BrF and a molecular weight of 273.19 g/mol. Its IUPAC name is 1-bromo-5-fluoro-3-methyl-2-(2-methylprop-1-enyl)benzene;ethane.

Molecular Properties

Compound Name1-bromo-5-fluoro-3-methyl-2-(2-methylprop-1-enyl)benzene;ethane
PubChem CID145356267
Molecular FormulaC13H18BrF
Molecular Weight273.19 g/mol
Exact Mass272.06
IUPAC Name1-bromo-5-fluoro-3-methyl-2-(2-methylprop-1-enyl)benzene;ethane
SMILESCC.CC(C)=Cc1c(C)cc(F)cc1Br
InChIInChI=1S/C11H12BrF.C2H6/c1-7(2)4-10-8(3)5-9(13)6-11(10)12;1-2/h4-6H,1-3H3;1-2H3
InChIKeyLUYACWHKSGAIOQ-UHFFFAOYSA-N
XLogP5.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.19
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-(2-bromo-4-fluoro-6-methylphenyl)ethanone
CID 53402494
2-bromo-4-fluoro-6-methylbenzenethiol
CID 50998036
2-bromo-4-fluoro-6-methylaniline
CID 2773378
3-bromo-5-fluoro-2-methylphenol;ethane
CID 156879236
2-bromo-5-fluoro-3-methylphenol
CID 118995128
4-bromo-2-methyl-3-(2-methylprop-1-enyl)pyridine
CID 177353845
(2,6-dibromo-4-fluorophenyl)methanol
CID 58043943
4-(2,6-dibromo-4-fluorophenyl)but-3-en-1-ol
CID 170477624
3-bromo-5-fluoro-2-(hydroxymethyl)phenol
CID 119021874
(1S)-1-(4-fluoro-2,6-dimethylphenyl)ethanol
CID 106880220
3-(2,6-dibromo-4-fluorophenyl)prop-2-enenitrile
CID 169484391
3-(4-fluoro-2,6-dimethylphenyl)-N-methylprop-2-en-1-amine
CID 169473419

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-fluoro-3-methyl-2-(2-methylprop-1-enyl)benzene;ethane?
The IUPAC name of 1-bromo-5-fluoro-3-methyl-2-(2-methylprop-1-enyl)benzene;ethane (CID 145356267) is 1-bromo-5-fluoro-3-methyl-2-(2-methylprop-1-enyl)benzene;ethane.
What is the SMILES notation for 1-bromo-5-fluoro-3-methyl-2-(2-methylprop-1-enyl)benzene;ethane?
The canonical SMILES for 1-bromo-5-fluoro-3-methyl-2-(2-methylprop-1-enyl)benzene;ethane is CC.CC(C)=Cc1c(C)cc(F)cc1Br.
What is the InChIKey of 1-bromo-5-fluoro-3-methyl-2-(2-methylprop-1-enyl)benzene;ethane?
The InChIKey is LUYACWHKSGAIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF.C2H6/c1-7(2)4-10-8(3)5-9(13)6-11(10)12;1-2/h4-6H,1-3H3;1-2H3.
What are the key properties of 1-bromo-5-fluoro-3-methyl-2-(2-methylprop-1-enyl)benzene;ethane?
1-bromo-5-fluoro-3-methyl-2-(2-methylprop-1-enyl)benzene;ethane has a molecular weight of 273.19 g/mol, XLogP of 5.35, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-fluoro-3-methyl-2-(2-methylprop-1-enyl)benzene;ethane is sourced from PubChem (CID 145356267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).