1,3-difluoro-5-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;methane;4-methyl-1H-pyrazole;toluene;1,2-xylene;1,4-xylene

C49H58F4N2 — CID 159607642

IUPAC1,3-difluoro-5-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;methane;4-methyl-1H-pyrazole;toluene;1,2-xylene;1,4-xylene
SMILESC.Cc1cc(F)cc(F)c1.Cc1ccc(C)cc1.Cc1cccc(F)c1.Cc1ccccc1.Cc1ccccc1C.Cc1ccccc1F.Cc1cn[nH]c1
InChIInChI=1S/2C8H10.C7H6F2.2C7H7F.C7H8.C4H6N2.CH4/c1-7-3-5-8(2)6-4-7;1-7-5-3-4-6-8(7)2;1-5-2-6(8)4-7(9)3-5;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;1-4-2-5-6-3-4;/h2*3-6H,1-2H3;2-4H,1H3;2*2-5H,1H3;2-6H,1H3;2-3H,1H3,(H,5,6);1H4
InChIKeyMMHAKNLBBSLABI-UHFFFAOYSA-N
MW751.01 g/mol
LogP14.50
Rot. Bonds

About 1,3-difluoro-5-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;methane;4-methyl-1H-pyrazole;toluene;1,2-xylene;1,4-xylene

1,3-difluoro-5-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;methane;4-methyl-1H-pyrazole;toluene;1,2-xylene;1,4-xylene (PubChem CID 159607642) has the molecular formula C49H58F4N2 and a molecular weight of 751.01 g/mol. Its IUPAC name is 1,3-difluoro-5-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;methane;4-methyl-1H-pyrazole;toluene;1,2-xylene;1,4-xylene.

Molecular Properties

Compound Name1,3-difluoro-5-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;methane;4-methyl-1H-pyrazole;toluene;1,2-xylene;1,4-xylene
PubChem CID159607642
Molecular FormulaC49H58F4N2
Molecular Weight751.01 g/mol
Exact Mass750.45
IUPAC Name1,3-difluoro-5-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;methane;4-methyl-1H-pyrazole;toluene;1,2-xylene;1,4-xylene
SMILESC.Cc1cc(F)cc(F)c1.Cc1ccc(C)cc1.Cc1cccc(F)c1.Cc1ccccc1.Cc1ccccc1C.Cc1ccccc1F.Cc1cn[nH]c1
InChIInChI=1S/2C8H10.C7H6F2.2C7H7F.C7H8.C4H6N2.CH4/c1-7-3-5-8(2)6-4-7;1-7-5-3-4-6-8(7)2;1-5-2-6(8)4-7(9)3-5;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;1-4-2-5-6-3-4;/h2*3-6H,1-2H3;2-4H,1H3;2*2-5H,1H3;2-6H,1H3;2-3H,1H3,(H,5,6);1H4
InChIKeyMMHAKNLBBSLABI-UHFFFAOYSA-N
XLogP14.50
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.01
LogP ≤ 514.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;toluene
CID 160743052
1,3-difluoro-5-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;methane;4-methyl-2H-pyrrole;toluene;1,2-xylene;1,4-xylene
CID 161313771
1,3-difluoro-5-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-methylbenzene;1,2,3-trifluoro-5-methylbenzene
CID 157185821
benzene;cyclohexane;1,3-difluorobenzene;1,3-dioxane;fluorobenzene;1-fluoro-2-methylbenzene;oxane;toluene
CID 158540196
1,3-difluoro-2-methylbenzene;1-fluoro-3-methylbenzene
CID 143240223
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
1,3-difluoro-5-methylbenzene;1-fluoro-3-methylbenzene;2-methoxy-1,4-dimethylbenzene;1-methoxy-4-methylbenzene;1,4-xylene
CID 167686805
ethane;1-fluoro-3-methylbenzene
CID 123790085
ethane;1-fluoro-2-methylbenzene;methane
CID 143320188
toluene;1,2,4-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 161480766
1,2,4,5-tetramethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 161029481
1-chloro-2-methylbenzene;1-fluoro-3,5-dimethylbenzene;1-methoxy-2-methylbenzene;1,2-xylene;bis(1,3-xylene);pentakis(1,4-xylene)
CID 161096823

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;methane;4-methyl-1H-pyrazole;toluene;1,2-xylene;1,4-xylene?
The IUPAC name of 1,3-difluoro-5-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;methane;4-methyl-1H-pyrazole;toluene;1,2-xylene;1,4-xylene (CID 159607642) is 1,3-difluoro-5-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;methane;4-methyl-1H-pyrazole;toluene;1,2-xylene;1,4-xylene.
What is the SMILES notation for 1,3-difluoro-5-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;methane;4-methyl-1H-pyrazole;toluene;1,2-xylene;1,4-xylene?
The canonical SMILES for 1,3-difluoro-5-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;methane;4-methyl-1H-pyrazole;toluene;1,2-xylene;1,4-xylene is C.Cc1cc(F)cc(F)c1.Cc1ccc(C)cc1.Cc1cccc(F)c1.Cc1ccccc1.Cc1ccccc1C.Cc1ccccc1F.Cc1cn[nH]c1.
What is the InChIKey of 1,3-difluoro-5-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;methane;4-methyl-1H-pyrazole;toluene;1,2-xylene;1,4-xylene?
The InChIKey is MMHAKNLBBSLABI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H10.C7H6F2.2C7H7F.C7H8.C4H6N2.CH4/c1-7-3-5-8(2)6-4-7;1-7-5-3-4-6-8(7)2;1-5-2-6(8)4-7(9)3-5;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;1-4-2-5-6-3-4;/h2*3-6H,1-2H3;2-4H,1H3;2*2-5H,1H3;2-6H,1H3;2-3H,1H3,(H,5,6);1H4.
What are the key properties of 1,3-difluoro-5-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;methane;4-methyl-1H-pyrazole;toluene;1,2-xylene;1,4-xylene?
1,3-difluoro-5-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;methane;4-methyl-1H-pyrazole;toluene;1,2-xylene;1,4-xylene has a molecular weight of 751.01 g/mol, XLogP of 14.50, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;methane;4-methyl-1H-pyrazole;toluene;1,2-xylene;1,4-xylene is sourced from PubChem (CID 159607642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).