1-(4-bromo-2-chloro-5-methylphenyl)-3-methylbicyclo[1.1.0]butane;ethane

C14H18BrCl — CID 169256907

IUPAC1-(4-bromo-2-chloro-5-methylphenyl)-3-methylbicyclo[1.1.0]butane;ethane
SMILESCC.Cc1cc(C23CC2(C)C3)c(Cl)cc1Br
InChIInChI=1S/C12H12BrCl.C2H6/c1-7-3-8(10(14)4-9(7)13)12-5-11(12,2)6-12;1-2/h3-4H,5-6H2,1-2H3;1-2H3
InChIKeyHBIAJHLBKDLWGB-UHFFFAOYSA-N
MW301.66 g/mol
LogP5.49
Rot. Bonds1

About 1-(4-bromo-2-chloro-5-methylphenyl)-3-methylbicyclo[1.1.0]butane;ethane

1-(4-bromo-2-chloro-5-methylphenyl)-3-methylbicyclo[1.1.0]butane;ethane (PubChem CID 169256907) has the molecular formula C14H18BrCl and a molecular weight of 301.66 g/mol. Its IUPAC name is 1-(4-bromo-2-chloro-5-methylphenyl)-3-methylbicyclo[1.1.0]butane;ethane.

Molecular Properties

Compound Name1-(4-bromo-2-chloro-5-methylphenyl)-3-methylbicyclo[1.1.0]butane;ethane
PubChem CID169256907
Molecular FormulaC14H18BrCl
Molecular Weight301.66 g/mol
Exact Mass300.03
IUPAC Name1-(4-bromo-2-chloro-5-methylphenyl)-3-methylbicyclo[1.1.0]butane;ethane
SMILESCC.Cc1cc(C23CC2(C)C3)c(Cl)cc1Br
InChIInChI=1S/C12H12BrCl.C2H6/c1-7-3-8(10(14)4-9(7)13)12-5-11(12,2)6-12;1-2/h3-4H,5-6H2,1-2H3;1-2H3
InChIKeyHBIAJHLBKDLWGB-UHFFFAOYSA-N
XLogP5.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.66
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3-(4-bromo-2-chloro-5-methylphenyl)-3-methylcyclobutan-1-one
CID 169257033
1,5-dibromo-2-chloro-4-methylbenzene
CID 18927059
6-bromo-1,1,4,4,7-pentamethylnaphthalene
CID 10956849
(2S,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol
CID 59898695
6-bromo-7-(bromomethyl)-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene
CID 159044062
3-(4-bromo-2-chloro-5-methylphenyl)bicyclo[3.1.0]hexane
CID 169256707
4-bromo-2-chloro-5-methylbenzoyl chloride
CID 168975431
2-(4-bromo-2-chloro-5-methylphenyl)acetic acid
CID 121417177
5-bromo-4-chloro-3,3,7-trimethyl-1,2-dihydroindole
CID 165498852
1,2-dibromo-4,5-dichlorobenzene
CID 4137564
(2R,3S)-6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene-2,3-diol;propan-2-one
CID 69155443
1-bromo-5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene
CID 169250106

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chloro-5-methylphenyl)-3-methylbicyclo[1.1.0]butane;ethane?
The IUPAC name of 1-(4-bromo-2-chloro-5-methylphenyl)-3-methylbicyclo[1.1.0]butane;ethane (CID 169256907) is 1-(4-bromo-2-chloro-5-methylphenyl)-3-methylbicyclo[1.1.0]butane;ethane.
What is the SMILES notation for 1-(4-bromo-2-chloro-5-methylphenyl)-3-methylbicyclo[1.1.0]butane;ethane?
The canonical SMILES for 1-(4-bromo-2-chloro-5-methylphenyl)-3-methylbicyclo[1.1.0]butane;ethane is CC.Cc1cc(C23CC2(C)C3)c(Cl)cc1Br.
What is the InChIKey of 1-(4-bromo-2-chloro-5-methylphenyl)-3-methylbicyclo[1.1.0]butane;ethane?
The InChIKey is HBIAJHLBKDLWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrCl.C2H6/c1-7-3-8(10(14)4-9(7)13)12-5-11(12,2)6-12;1-2/h3-4H,5-6H2,1-2H3;1-2H3.
What are the key properties of 1-(4-bromo-2-chloro-5-methylphenyl)-3-methylbicyclo[1.1.0]butane;ethane?
1-(4-bromo-2-chloro-5-methylphenyl)-3-methylbicyclo[1.1.0]butane;ethane has a molecular weight of 301.66 g/mol, XLogP of 5.49, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chloro-5-methylphenyl)-3-methylbicyclo[1.1.0]butane;ethane is sourced from PubChem (CID 169256907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).