1-bromo-4-methylbenzene;1-chloro-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;methoxyethane;1-methoxy-4-methylbenzene;1-methylnaphthalene;toluene;1,4-xylene

C60H73BrClFO2 — CID 159755726

IUPAC1-bromo-4-methylbenzene;1-chloro-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;methoxyethane;1-methoxy-4-methylbenzene;1-methylnaphthalene;toluene;1,4-xylene
SMILESCC.CCOC.COc1ccc(C)cc1.Cc1ccc(Br)cc1.Cc1ccc(C)cc1.Cc1ccc(Cl)cc1.Cc1ccc(F)cc1.Cc1cccc2ccccc12.Cc1ccccc1
InChIInChI=1S/C11H10.C8H10O.C8H10.C7H7Br.C7H7Cl.C7H7F.C7H8.C3H8O.C2H6/c1-9-5-4-7-10-6-2-3-8-11(9)10;1-7-3-5-8(9-2)6-4-7;1-7-3-5-8(2)6-4-7;3*1-6-2-4-7(8)5-3-6;1-7-5-3-2-4-6-7;1-3-4-2;1-2/h2-8H,1H3;3-6H,1-2H3;3-6H,1-2H3;3*2-5H,1H3;2-6H,1H3;3H2,1-2H3;1-2H3
InChIKeyNEFSUNJFYLPOFC-UHFFFAOYSA-N
MW960.60 g/mol
LogP18.67
Rot. Bonds2

About 1-bromo-4-methylbenzene;1-chloro-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;methoxyethane;1-methoxy-4-methylbenzene;1-methylnaphthalene;toluene;1,4-xylene

1-bromo-4-methylbenzene;1-chloro-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;methoxyethane;1-methoxy-4-methylbenzene;1-methylnaphthalene;toluene;1,4-xylene (PubChem CID 159755726) has the molecular formula C60H73BrClFO2 and a molecular weight of 960.60 g/mol. Its IUPAC name is 1-bromo-4-methylbenzene;1-chloro-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;methoxyethane;1-methoxy-4-methylbenzene;1-methylnaphthalene;toluene;1,4-xylene.

Molecular Properties

Compound Name1-bromo-4-methylbenzene;1-chloro-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;methoxyethane;1-methoxy-4-methylbenzene;1-methylnaphthalene;toluene;1,4-xylene
PubChem CID159755726
Molecular FormulaC60H73BrClFO2
Molecular Weight960.60 g/mol
Exact Mass958.45
IUPAC Name1-bromo-4-methylbenzene;1-chloro-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;methoxyethane;1-methoxy-4-methylbenzene;1-methylnaphthalene;toluene;1,4-xylene
SMILESCC.CCOC.COc1ccc(C)cc1.Cc1ccc(Br)cc1.Cc1ccc(C)cc1.Cc1ccc(Cl)cc1.Cc1ccc(F)cc1.Cc1cccc2ccccc12.Cc1ccccc1
InChIInChI=1S/C11H10.C8H10O.C8H10.C7H7Br.C7H7Cl.C7H7F.C7H8.C3H8O.C2H6/c1-9-5-4-7-10-6-2-3-8-11(9)10;1-7-3-5-8(9-2)6-4-7;1-7-3-5-8(2)6-4-7;3*1-6-2-4-7(8)5-3-6;1-7-5-3-2-4-6-7;1-3-4-2;1-2/h2-8H,1H3;3-6H,1-2H3;3-6H,1-2H3;3*2-5H,1H3;2-6H,1H3;3H2,1-2H3;1-2H3
InChIKeyNEFSUNJFYLPOFC-UHFFFAOYSA-N
XLogP18.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.60
LogP ≤ 518.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-bromo-4-methylbenzene;1-chloro-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;methoxyethane;1-methoxy-4-methylbenzene;1-methylnaphthalene;toluene;1,4-xylene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methylbenzene;1-chloro-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;methoxyethane;1-methoxy-4-methylbenzene;1-methylnaphthalene;toluene;1,4-xylene?
The IUPAC name of 1-bromo-4-methylbenzene;1-chloro-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;methoxyethane;1-methoxy-4-methylbenzene;1-methylnaphthalene;toluene;1,4-xylene (CID 159755726) is 1-bromo-4-methylbenzene;1-chloro-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;methoxyethane;1-methoxy-4-methylbenzene;1-methylnaphthalene;toluene;1,4-xylene.
What is the SMILES notation for 1-bromo-4-methylbenzene;1-chloro-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;methoxyethane;1-methoxy-4-methylbenzene;1-methylnaphthalene;toluene;1,4-xylene?
The canonical SMILES for 1-bromo-4-methylbenzene;1-chloro-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;methoxyethane;1-methoxy-4-methylbenzene;1-methylnaphthalene;toluene;1,4-xylene is CC.CCOC.COc1ccc(C)cc1.Cc1ccc(Br)cc1.Cc1ccc(C)cc1.Cc1ccc(Cl)cc1.Cc1ccc(F)cc1.Cc1cccc2ccccc12.Cc1ccccc1.
What is the InChIKey of 1-bromo-4-methylbenzene;1-chloro-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;methoxyethane;1-methoxy-4-methylbenzene;1-methylnaphthalene;toluene;1,4-xylene?
The InChIKey is NEFSUNJFYLPOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10.C8H10O.C8H10.C7H7Br.C7H7Cl.C7H7F.C7H8.C3H8O.C2H6/c1-9-5-4-7-10-6-2-3-8-11(9)10;1-7-3-5-8(9-2)6-4-7;1-7-3-5-8(2)6-4-7;3*1-6-2-4-7(8)5-3-6;1-7-5-3-2-4-6-7;1-3-4-2;1-2/h2-8H,1H3;3-6H,1-2H3;3-6H,1-2H3;3*2-5H,1H3;2-6H,1H3;3H2,1-2H3;1-2H3.
What are the key properties of 1-bromo-4-methylbenzene;1-chloro-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;methoxyethane;1-methoxy-4-methylbenzene;1-methylnaphthalene;toluene;1,4-xylene?
1-bromo-4-methylbenzene;1-chloro-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;methoxyethane;1-methoxy-4-methylbenzene;1-methylnaphthalene;toluene;1,4-xylene has a molecular weight of 960.60 g/mol, XLogP of 18.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methylbenzene;1-chloro-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;methoxyethane;1-methoxy-4-methylbenzene;1-methylnaphthalene;toluene;1,4-xylene is sourced from PubChem (CID 159755726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).