1-butylimidazole;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,4-xylene

C61H72F3N9 — CID 159653060

IUPAC1-butylimidazole;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,4-xylene
SMILESCCCCn1ccnc1.Cc1ccc(C)cc1.Cc1cccc(C(F)(F)F)c1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.Cc1nc2ccccc2[nH]1.Cc1ncccn1
InChIInChI=1S/C8H7F3.C8H8N2.C8H10.C7H12N2.C7H8.3C6H7N.C5H6N2/c1-6-3-2-4-7(5-6)8(9,10)11;1-6-9-7-4-2-3-5-8(7)10-6;1-7-3-5-8(2)6-4-7;1-2-3-5-9-6-4-8-7-9;1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-6-3-2-4-7-5/h2-5H,1H3;2-5H,1H3,(H,9,10);3-6H,1-2H3;4,6-7H,2-3,5H2,1H3;2-6H,1H3;3*2-5H,1H3;2-4H,1H3
InChIKeyMRUYVNKADIYZNI-UHFFFAOYSA-N
MW988.30 g/mol
LogP15.82
Rot. Bonds3

About 1-butylimidazole;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,4-xylene

1-butylimidazole;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,4-xylene (PubChem CID 159653060) has the molecular formula C61H72F3N9 and a molecular weight of 988.30 g/mol. Its IUPAC name is 1-butylimidazole;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,4-xylene.

Molecular Properties

Compound Name1-butylimidazole;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,4-xylene
PubChem CID159653060
Molecular FormulaC61H72F3N9
Molecular Weight988.30 g/mol
Exact Mass987.59
IUPAC Name1-butylimidazole;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,4-xylene
SMILESCCCCn1ccnc1.Cc1ccc(C)cc1.Cc1cccc(C(F)(F)F)c1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.Cc1nc2ccccc2[nH]1.Cc1ncccn1
InChIInChI=1S/C8H7F3.C8H8N2.C8H10.C7H12N2.C7H8.3C6H7N.C5H6N2/c1-6-3-2-4-7(5-6)8(9,10)11;1-6-9-7-4-2-3-5-8(7)10-6;1-7-3-5-8(2)6-4-7;1-2-3-5-9-6-4-8-7-9;1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-6-3-2-4-7-5/h2-5H,1H3;2-5H,1H3,(H,9,10);3-6H,1-2H3;4,6-7H,2-3,5H2,1H3;2-6H,1H3;3*2-5H,1H3;2-4H,1H3
InChIKeyMRUYVNKADIYZNI-UHFFFAOYSA-N
XLogP15.82
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.30
LogP ≤ 515.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-butylimidazole;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,4-xylene with MolForge

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Related Compounds

1-butylpyrrole;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;toluene;1,3-xylene;1,4-xylene
CID 159841710
2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene
CID 157092955
ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene
CID 158312228
1,2-dimethylbenzimidazole;ethane;2-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1H-imidazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole
CID 160788882
2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;bis(4-methylpyrimidine);5-methylpyrimidine;bis(2-methyl-1,3,5-triazine);toluene
CID 158554373
bis(2-methylpyridine);bis(3-methylpyridine);bis(4-methylpyridine);bis(2-methylpyrimidine);bis(4-methylpyrimidine);bis(5-methylpyrimidine);bis(2-methyl-1,3,5-triazine);toluene
CID 159589616
2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;bis(4-methylpyrimidine);bis(5-methylpyrimidine);bis(2-methyl-1,3,5-triazine);toluene
CID 157122549
1-methylnaphthalene;2-methylnaphthalene;2-methylpyridine;3-methylpyridine;4-methylpyridine
CID 161038141
1-butyl-2-[3-(trifluoromethyl)phenyl]benzimidazole
CID 134082335
1-methylpentazole;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine
CID 161081920
5-methyl-1H-indole;2-methylpyrazine;bis(2-methylpyridine);3-methylpyridine;2-methylpyrimidine;5-methyl-1H-pyrrolo[2,3-b]pyridine;toluene
CID 157078050
ethane;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene
CID 160922898

Frequently Asked Questions

What is the IUPAC name of 1-butylimidazole;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,4-xylene?
The IUPAC name of 1-butylimidazole;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,4-xylene (CID 159653060) is 1-butylimidazole;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,4-xylene.
What is the SMILES notation for 1-butylimidazole;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,4-xylene?
The canonical SMILES for 1-butylimidazole;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,4-xylene is CCCCn1ccnc1.Cc1ccc(C)cc1.Cc1cccc(C(F)(F)F)c1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.Cc1nc2ccccc2[nH]1.Cc1ncccn1.
What is the InChIKey of 1-butylimidazole;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,4-xylene?
The InChIKey is MRUYVNKADIYZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3.C8H8N2.C8H10.C7H12N2.C7H8.3C6H7N.C5H6N2/c1-6-3-2-4-7(5-6)8(9,10)11;1-6-9-7-4-2-3-5-8(7)10-6;1-7-3-5-8(2)6-4-7;1-2-3-5-9-6-4-8-7-9;1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-6-3-2-4-7-5/h2-5H,1H3;2-5H,1H3,(H,9,10);3-6H,1-2H3;4,6-7H,2-3,5H2,1H3;2-6H,1H3;3*2-5H,1H3;2-4H,1H3.
What are the key properties of 1-butylimidazole;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,4-xylene?
1-butylimidazole;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,4-xylene has a molecular weight of 988.30 g/mol, XLogP of 15.82, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylimidazole;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,4-xylene is sourced from PubChem (CID 159653060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).