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

C50H59F4N — CID 161313771

IUPAC1,3-difluoro-5-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;methane;4-methyl-2H-pyrrole;toluene;1,2-xylene;1,4-xylene
SMILESC.CC1=CCN=C1.Cc1cc(F)cc(F)c1.Cc1ccc(C)cc1.Cc1cccc(F)c1.Cc1ccccc1.Cc1ccccc1C.Cc1ccccc1F
InChIInChI=1S/2C8H10.C7H6F2.2C7H7F.C7H8.C5H7N.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;1-5-2-3-6-4-5;/h2*3-6H,1-2H3;2-4H,1H3;2*2-5H,1H3;2-6H,1H3;2,4H,3H2,1H3;1H4
InChIKeyVJFREQVPDPBPFB-UHFFFAOYSA-N
MW750.02 g/mol
LogP14.80
Rot. Bonds

About 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

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 (PubChem CID 161313771) has the molecular formula C50H59F4N and a molecular weight of 750.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-difluoro-5-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;methane;4-methyl-2H-pyrrole;toluene;1,2-xylene;1,4-xylene
PubChem CID161313771
Molecular FormulaC50H59F4N
Molecular Weight750.02 g/mol
Exact Mass749.46
IUPAC Name1,3-difluoro-5-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;methane;4-methyl-2H-pyrrole;toluene;1,2-xylene;1,4-xylene
SMILESC.CC1=CCN=C1.Cc1cc(F)cc(F)c1.Cc1ccc(C)cc1.Cc1cccc(F)c1.Cc1ccccc1.Cc1ccccc1C.Cc1ccccc1F
InChIInChI=1S/2C8H10.C7H6F2.2C7H7F.C7H8.C5H7N.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;1-5-2-3-6-4-5;/h2*3-6H,1-2H3;2-4H,1H3;2*2-5H,1H3;2-6H,1H3;2,4H,3H2,1H3;1H4
InChIKeyVJFREQVPDPBPFB-UHFFFAOYSA-N
XLogP14.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.02
LogP ≤ 514.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 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 with MolForge

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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-1H-pyrazole;toluene;1,2-xylene;1,4-xylene
CID 159607642
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
ethane;1-fluoro-2-methylbenzene;methane
CID 143320188
ethane;1-fluoro-3-methylbenzene
CID 123790085
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
sodium;1-fluoro-3-methylbenzene;hydride
CID 174603883
1,2-difluoro-4-methylbenzene;ethane;1-fluoro-3-methylbenzene
CID 144581730
toluene;pentakis(1,2-xylene)
CID 173348315

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-2H-pyrrole;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-2H-pyrrole;toluene;1,2-xylene;1,4-xylene (CID 161313771) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC1=CCN=C1.Cc1cc(F)cc(F)c1.Cc1ccc(C)cc1.Cc1cccc(F)c1.Cc1ccccc1.Cc1ccccc1C.Cc1ccccc1F.
What is the InChIKey of 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?
The InChIKey is VJFREQVPDPBPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H10.C7H6F2.2C7H7F.C7H8.C5H7N.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;1-5-2-3-6-4-5;/h2*3-6H,1-2H3;2-4H,1H3;2*2-5H,1H3;2-6H,1H3;2,4H,3H2,1H3;1H4.
What are the key properties of 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?
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 has a molecular weight of 750.02 g/mol, XLogP of 14.80, 0 rotatable bonds, 0 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-2H-pyrrole;toluene;1,2-xylene;1,4-xylene is sourced from PubChem (CID 161313771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).