2-bromo-4-fluoro-1-methylbenzene;1,2-dibromo-3-(fluoromethyl)benzene

C14H11Br3F2 — CID 91301407

IUPAC2-bromo-4-fluoro-1-methylbenzene;1,2-dibromo-3-(fluoromethyl)benzene
SMILESCc1ccc(F)cc1Br.FCc1cccc(Br)c1Br
InChIInChI=1S/C7H5Br2F.C7H6BrF/c8-6-3-1-2-5(4-10)7(6)9;1-5-2-3-6(9)4-7(5)8/h1-3H,4H2;2-4H,1H3
InChIKeyXFAMMXLQVKKLQW-UHFFFAOYSA-N
MW456.95 g/mol
LogP6.58
Rot. Bonds1

About 2-bromo-4-fluoro-1-methylbenzene;1,2-dibromo-3-(fluoromethyl)benzene

2-bromo-4-fluoro-1-methylbenzene;1,2-dibromo-3-(fluoromethyl)benzene (PubChem CID 91301407) has the molecular formula C14H11Br3F2 and a molecular weight of 456.95 g/mol. Its IUPAC name is 2-bromo-4-fluoro-1-methylbenzene;1,2-dibromo-3-(fluoromethyl)benzene.

Molecular Properties

Compound Name2-bromo-4-fluoro-1-methylbenzene;1,2-dibromo-3-(fluoromethyl)benzene
PubChem CID91301407
Molecular FormulaC14H11Br3F2
Molecular Weight456.95 g/mol
Exact Mass453.84
IUPAC Name2-bromo-4-fluoro-1-methylbenzene;1,2-dibromo-3-(fluoromethyl)benzene
SMILESCc1ccc(F)cc1Br.FCc1cccc(Br)c1Br
InChIInChI=1S/C7H5Br2F.C7H6BrF/c8-6-3-1-2-5(4-10)7(6)9;1-5-2-3-6(9)4-7(5)8/h1-3H,4H2;2-4H,1H3
InChIKeyXFAMMXLQVKKLQW-UHFFFAOYSA-N
XLogP6.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.95
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2-dibromo-3-(fluoromethyl)benzene;1,3-dibromo-5-fluoro-2-methylbenzene
CID 90853447
1-bromo-4-fluoro-2-methylbenzene;difluoromethane
CID 160708102
2-bromo-4-fluoro-1-methylbenzene;ethane;4-methylaniline
CID 142152830
2-bromo-4-fluoro-1-[(2-methylphenyl)sulfanylmethyl]benzene
CID 55191860
1-(3-bromo-4-methylphenyl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105376772
2-(2-bromo-4-fluorophenyl)-1-(3-bromo-4-methylphenyl)-N-methylethanamine
CID 115843251
2-bromo-3-[(5-fluoro-2-methylphenoxy)methyl]aniline
CID 114048616
1-(3-bromo-2-chlorophenyl)-2-(5-fluoro-2-methylphenyl)ethanol
CID 105377688
[2-[(2-bromo-4-fluorophenyl)methoxy]-3-methylphenyl]methanol
CID 112612374
N-[(2-bromophenyl)methyl]-5-fluoro-2-methylbenzamide
CID 55025566
2-bromo-4-fluoro-1-(3-methylphenyl)benzene
CID 91110930
N-[(2-bromo-4-fluorophenyl)methyl]-2-methylaniline
CID 28585998

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-1-methylbenzene;1,2-dibromo-3-(fluoromethyl)benzene?
The IUPAC name of 2-bromo-4-fluoro-1-methylbenzene;1,2-dibromo-3-(fluoromethyl)benzene (CID 91301407) is 2-bromo-4-fluoro-1-methylbenzene;1,2-dibromo-3-(fluoromethyl)benzene.
What is the SMILES notation for 2-bromo-4-fluoro-1-methylbenzene;1,2-dibromo-3-(fluoromethyl)benzene?
The canonical SMILES for 2-bromo-4-fluoro-1-methylbenzene;1,2-dibromo-3-(fluoromethyl)benzene is Cc1ccc(F)cc1Br.FCc1cccc(Br)c1Br.
What is the InChIKey of 2-bromo-4-fluoro-1-methylbenzene;1,2-dibromo-3-(fluoromethyl)benzene?
The InChIKey is XFAMMXLQVKKLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Br2F.C7H6BrF/c8-6-3-1-2-5(4-10)7(6)9;1-5-2-3-6(9)4-7(5)8/h1-3H,4H2;2-4H,1H3.
What are the key properties of 2-bromo-4-fluoro-1-methylbenzene;1,2-dibromo-3-(fluoromethyl)benzene?
2-bromo-4-fluoro-1-methylbenzene;1,2-dibromo-3-(fluoromethyl)benzene has a molecular weight of 456.95 g/mol, XLogP of 6.58, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-1-methylbenzene;1,2-dibromo-3-(fluoromethyl)benzene is sourced from PubChem (CID 91301407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).