bromobenzene;chlorobenzene;1,3-difluorobenzene;1,4-difluorobenzene;ethane;fluorobenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-methoxy-3-methylbenzene;toluene;trifluoromethylbenzene;1,4-xylene

C114H190BrClF10O — CID 160745721

IUPACbromobenzene;chlorobenzene;1,3-difluorobenzene;1,4-difluorobenzene;ethane;fluorobenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-methoxy-3-methylbenzene;toluene;trifluoromethylbenzene;1,4-xylene
SMILESBrc1ccccc1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.COc1cccc(C)c1.Cc1ccc(C)cc1.Cc1cccc(F)c1.Cc1ccccc1.Cc1ccccc1F.Clc1ccccc1.FC(F)(F)c1ccccc1.Fc1ccc(F)cc1.Fc1cccc(F)c1.Fc1ccccc1
InChIInChI=1S/C8H10O.C8H10.C7H5F3.2C7H7F.C7H8.C6H5Br.C6H5Cl.2C6H4F2.C6H5F.20C2H6/c1-7-4-3-5-8(6-7)9-2;1-7-3-5-8(2)6-4-7;8-7(9,10)6-4-2-1-3-5-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-7-5-3-2-4-6-7;2*7-6-4-2-1-3-5-6;7-5-1-2-6(8)4-3-5;7-5-2-1-3-6(8)4-5;7-6-4-2-1-3-5-6;20*1-2/h3-6H,1-2H3;3-6H,1-2H3;1-5H;2*2-5H,1H3;2-6H,1H3;2*1-5H;2*1-4H;1-5H;20*1-2H3
InChIKeyRWDZUUMDNRVDPS-UHFFFAOYSA-N
MW1882.11 g/mol
LogP44.34
Rot. Bonds1

About bromobenzene;chlorobenzene;1,3-difluorobenzene;1,4-difluorobenzene;ethane;fluorobenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-methoxy-3-methylbenzene;toluene;trifluoromethylbenzene;1,4-xylene

bromobenzene;chlorobenzene;1,3-difluorobenzene;1,4-difluorobenzene;ethane;fluorobenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-methoxy-3-methylbenzene;toluene;trifluoromethylbenzene;1,4-xylene (PubChem CID 160745721) has the molecular formula C114H190BrClF10O and a molecular weight of 1882.11 g/mol. Its IUPAC name is bromobenzene;chlorobenzene;1,3-difluorobenzene;1,4-difluorobenzene;ethane;fluorobenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-methoxy-3-methylbenzene;toluene;trifluoromethylbenzene;1,4-xylene.

Molecular Properties

Compound Namebromobenzene;chlorobenzene;1,3-difluorobenzene;1,4-difluorobenzene;ethane;fluorobenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-methoxy-3-methylbenzene;toluene;trifluoromethylbenzene;1,4-xylene
PubChem CID160745721
Molecular FormulaC114H190BrClF10O
Molecular Weight1882.11 g/mol
Exact Mass1879.35
IUPAC Namebromobenzene;chlorobenzene;1,3-difluorobenzene;1,4-difluorobenzene;ethane;fluorobenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-methoxy-3-methylbenzene;toluene;trifluoromethylbenzene;1,4-xylene
SMILESBrc1ccccc1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.COc1cccc(C)c1.Cc1ccc(C)cc1.Cc1cccc(F)c1.Cc1ccccc1.Cc1ccccc1F.Clc1ccccc1.FC(F)(F)c1ccccc1.Fc1ccc(F)cc1.Fc1cccc(F)c1.Fc1ccccc1
InChIInChI=1S/C8H10O.C8H10.C7H5F3.2C7H7F.C7H8.C6H5Br.C6H5Cl.2C6H4F2.C6H5F.20C2H6/c1-7-4-3-5-8(6-7)9-2;1-7-3-5-8(2)6-4-7;8-7(9,10)6-4-2-1-3-5-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-7-5-3-2-4-6-7;2*7-6-4-2-1-3-5-6;7-5-1-2-6(8)4-3-5;7-5-2-1-3-6(8)4-5;7-6-4-2-1-3-5-6;20*1-2/h3-6H,1-2H3;3-6H,1-2H3;1-5H;2*2-5H,1H3;2-6H,1H3;2*1-5H;2*1-4H;1-5H;20*1-2H3
InChIKeyRWDZUUMDNRVDPS-UHFFFAOYSA-N
XLogP44.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms127
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001882.11
LogP ≤ 544.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze bromobenzene;chlorobenzene;1,3-difluorobenzene;1,4-difluorobenzene;ethane;fluorobenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-methoxy-3-methylbenzene;toluene;trifluoromethylbenzene;1,4-xylene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bromobenzene;chlorobenzene;1,3-difluorobenzene;1,4-difluorobenzene;ethane;fluorobenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-methoxy-3-methylbenzene;toluene;trifluoromethylbenzene;1,4-xylene?
The IUPAC name of bromobenzene;chlorobenzene;1,3-difluorobenzene;1,4-difluorobenzene;ethane;fluorobenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-methoxy-3-methylbenzene;toluene;trifluoromethylbenzene;1,4-xylene (CID 160745721) is bromobenzene;chlorobenzene;1,3-difluorobenzene;1,4-difluorobenzene;ethane;fluorobenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-methoxy-3-methylbenzene;toluene;trifluoromethylbenzene;1,4-xylene.
What is the SMILES notation for bromobenzene;chlorobenzene;1,3-difluorobenzene;1,4-difluorobenzene;ethane;fluorobenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-methoxy-3-methylbenzene;toluene;trifluoromethylbenzene;1,4-xylene?
The canonical SMILES for bromobenzene;chlorobenzene;1,3-difluorobenzene;1,4-difluorobenzene;ethane;fluorobenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-methoxy-3-methylbenzene;toluene;trifluoromethylbenzene;1,4-xylene is Brc1ccccc1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.COc1cccc(C)c1.Cc1ccc(C)cc1.Cc1cccc(F)c1.Cc1ccccc1.Cc1ccccc1F.Clc1ccccc1.FC(F)(F)c1ccccc1.Fc1ccc(F)cc1.Fc1cccc(F)c1.Fc1ccccc1.
What is the InChIKey of bromobenzene;chlorobenzene;1,3-difluorobenzene;1,4-difluorobenzene;ethane;fluorobenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-methoxy-3-methylbenzene;toluene;trifluoromethylbenzene;1,4-xylene?
The InChIKey is RWDZUUMDNRVDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O.C8H10.C7H5F3.2C7H7F.C7H8.C6H5Br.C6H5Cl.2C6H4F2.C6H5F.20C2H6/c1-7-4-3-5-8(6-7)9-2;1-7-3-5-8(2)6-4-7;8-7(9,10)6-4-2-1-3-5-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-7-5-3-2-4-6-7;2*7-6-4-2-1-3-5-6;7-5-1-2-6(8)4-3-5;7-5-2-1-3-6(8)4-5;7-6-4-2-1-3-5-6;20*1-2/h3-6H,1-2H3;3-6H,1-2H3;1-5H;2*2-5H,1H3;2-6H,1H3;2*1-5H;2*1-4H;1-5H;20*1-2H3.
What are the key properties of bromobenzene;chlorobenzene;1,3-difluorobenzene;1,4-difluorobenzene;ethane;fluorobenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-methoxy-3-methylbenzene;toluene;trifluoromethylbenzene;1,4-xylene?
bromobenzene;chlorobenzene;1,3-difluorobenzene;1,4-difluorobenzene;ethane;fluorobenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-methoxy-3-methylbenzene;toluene;trifluoromethylbenzene;1,4-xylene has a molecular weight of 1882.11 g/mol, XLogP of 44.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;chlorobenzene;1,3-difluorobenzene;1,4-difluorobenzene;ethane;fluorobenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-methoxy-3-methylbenzene;toluene;trifluoromethylbenzene;1,4-xylene is sourced from PubChem (CID 160745721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).