benzene;2-bromo-5-methylfuran;chloromethane;2-chloro-5-methylfuran;ethane;2-fluoro-1,4-dimethylbenzene;fluoromethane;methane;methoxymethane;N-methylaniline;2-methylfuran;3-methylfuran;2-methylpyridine;3-methylpyridine;1-methylpyrrole;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene

C115H152BrCl2F2N5O5S2 — CID 161189000

IUPACbenzene;2-bromo-5-methylfuran;chloromethane;2-chloro-5-methylfuran;ethane;2-fluoro-1,4-dimethylbenzene;fluoromethane;methane;methoxymethane;N-methylaniline;2-methylfuran;3-methylfuran;2-methylpyridine;3-methylpyridine;1-methylpyrrole;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene
SMILESC.CC.CC.CC.CCl.CF.CNc1ccccc1.COC.Cc1ccc(Br)o1.Cc1ccc(C)c(F)c1.Cc1ccc(Cl)o1.Cc1ccc[nH]1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccco1.Cc1cccs1.Cc1ccoc1.Cc1ccsc1.Cn1cccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/C8H9F.C7H9N.C7H8.2C6H7N.5C6H6.C5H5BrO.C5H5ClO.2C5H7N.2C5H6O.2C5H6S.C2H6O.3C2H6.CH3Cl.CH3F.CH4/c1-6-3-4-7(2)8(9)5-6;1-8-7-5-3-2-4-6-7;1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;5*1-2-4-6-5-3-1;2*1-4-2-3-5(6)7-4;1-6-4-2-3-5-6;1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-3-2;5*1-2;/h3-5H,1-2H3;2-6,8H,1H3;2-6H,1H3;2*2-5H,1H3;5*1-6H;2*2-3H,1H3;2-5H,1H3;2-4,6H,1H3;4*2-4H,1H3;1-2H3;3*1-2H3;2*1H3;1H4
InChIKeyUTLSDJNJDCOQIU-UHFFFAOYSA-N
MW1937.45 g/mol
LogP37.03
Rot. Bonds1

About benzene;2-bromo-5-methylfuran;chloromethane;2-chloro-5-methylfuran;ethane;2-fluoro-1,4-dimethylbenzene;fluoromethane;methane;methoxymethane;N-methylaniline;2-methylfuran;3-methylfuran;2-methylpyridine;3-methylpyridine;1-methylpyrrole;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene

benzene;2-bromo-5-methylfuran;chloromethane;2-chloro-5-methylfuran;ethane;2-fluoro-1,4-dimethylbenzene;fluoromethane;methane;methoxymethane;N-methylaniline;2-methylfuran;3-methylfuran;2-methylpyridine;3-methylpyridine;1-methylpyrrole;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene (PubChem CID 161189000) has the molecular formula C115H152BrCl2F2N5O5S2 and a molecular weight of 1937.45 g/mol. Its IUPAC name is benzene;2-bromo-5-methylfuran;chloromethane;2-chloro-5-methylfuran;ethane;2-fluoro-1,4-dimethylbenzene;fluoromethane;methane;methoxymethane;N-methylaniline;2-methylfuran;3-methylfuran;2-methylpyridine;3-methylpyridine;1-methylpyrrole;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene.

Molecular Properties

Compound Namebenzene;2-bromo-5-methylfuran;chloromethane;2-chloro-5-methylfuran;ethane;2-fluoro-1,4-dimethylbenzene;fluoromethane;methane;methoxymethane;N-methylaniline;2-methylfuran;3-methylfuran;2-methylpyridine;3-methylpyridine;1-methylpyrrole;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene
PubChem CID161189000
Molecular FormulaC115H152BrCl2F2N5O5S2
Molecular Weight1937.45 g/mol
Exact Mass1933.98
IUPAC Namebenzene;2-bromo-5-methylfuran;chloromethane;2-chloro-5-methylfuran;ethane;2-fluoro-1,4-dimethylbenzene;fluoromethane;methane;methoxymethane;N-methylaniline;2-methylfuran;3-methylfuran;2-methylpyridine;3-methylpyridine;1-methylpyrrole;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene
SMILESC.CC.CC.CC.CCl.CF.CNc1ccccc1.COC.Cc1ccc(Br)o1.Cc1ccc(C)c(F)c1.Cc1ccc(Cl)o1.Cc1ccc[nH]1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccco1.Cc1cccs1.Cc1ccoc1.Cc1ccsc1.Cn1cccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/C8H9F.C7H9N.C7H8.2C6H7N.5C6H6.C5H5BrO.C5H5ClO.2C5H7N.2C5H6O.2C5H6S.C2H6O.3C2H6.CH3Cl.CH3F.CH4/c1-6-3-4-7(2)8(9)5-6;1-8-7-5-3-2-4-6-7;1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;5*1-2-4-6-5-3-1;2*1-4-2-3-5(6)7-4;1-6-4-2-3-5-6;1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-3-2;5*1-2;/h3-5H,1-2H3;2-6,8H,1H3;2-6H,1H3;2*2-5H,1H3;5*1-6H;2*2-3H,1H3;2-5H,1H3;2-4,6H,1H3;4*2-4H,1H3;1-2H3;3*1-2H3;2*1H3;1H4
InChIKeyUTLSDJNJDCOQIU-UHFFFAOYSA-N
XLogP37.03
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001937.45
LogP ≤ 537.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze benzene;2-bromo-5-methylfuran;chloromethane;2-chloro-5-methylfuran;ethane;2-fluoro-1,4-dimethylbenzene;fluoromethane;methane;methoxymethane;N-methylaniline;2-methylfuran;3-methylfuran;2-methylpyridine;3-methylpyridine;1-methylpyrrole;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene with MolForge

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Related Compounds

1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;2-tert-butylfuran;4-[(5-tert-butylfuran-2-yl)methyl]morpholine;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-(methoxymethyl)benzene;2-tert-butyl-1-methylpyrrole;1-tert-butyl-3-phenoxybenzene;4-[(4-tert-butylphenyl)methyl]-1-methylpiperidine;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene;1-tert-butyl-4-(trifluoromethoxy)benzene
CID 160589131
3-bromo-2,4-dimethylthiophene;3-bromo-2,5-dimethylthiophene;3-chloro-2,4-dimethylthiophene;3-chloro-2,5-dimethylthiophene;2,4-dimethylfuran;2,4-dimethyl-3-methylsulfanylthiophene;2,5-dimethyl-3-methylsulfanylthiophene;1,4-dimethylpiperidine;2,4-dimethyl-1H-pyrrole;1,3-dimethylpyrrolidine;2,4-dimethylthiophen-3-amine;2,4-dimethylthiophene;2,5-dimethylthiophene;2,4-dimethylthiophen-3-ol;2,5-dimethylthiophen-3-ol;3-ethoxy-2,4-dimethylthiophene;3-ethylsulfanyl-2,4-dimethylthiophene;1-fluoro-2,4-dimethylbenzene;1-fluoro-3,5-dimethylbenzene;3-fluoro-2,4-dimethylthiophene;3-fluoro-2,5-dimethylthiophene;3-methoxy-2,4-dimethylthiophene;3-methoxy-2,5-dimethylthiophene;N,N,2,4-tetramethylthiophen-3-amine;N,2,4-trimethylthiophen-3-amine
CID 158286029
3-bromo-2,5-dimethylthiophene;3-chloro-2,5-dimethylthiophene;2,4-dimethylfuran;2,5-dimethyl-3-methylsulfanylthiophene;1,4-dimethylpiperidine;2,4-dimethyl-1H-pyrrole;1,3-dimethylpyrrolidine;2,4-dimethylthiophen-3-amine;2,5-dimethylthiophene;2,5-dimethylthiophen-3-ol;3-fluoro-2,5-dimethylthiophene;3-methoxy-2,5-dimethylthiophene;N,N,2,4-tetramethylthiophen-3-amine;N,2,4-trimethylthiophen-3-amine
CID 161844038

Frequently Asked Questions

What is the IUPAC name of benzene;2-bromo-5-methylfuran;chloromethane;2-chloro-5-methylfuran;ethane;2-fluoro-1,4-dimethylbenzene;fluoromethane;methane;methoxymethane;N-methylaniline;2-methylfuran;3-methylfuran;2-methylpyridine;3-methylpyridine;1-methylpyrrole;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene?
The IUPAC name of benzene;2-bromo-5-methylfuran;chloromethane;2-chloro-5-methylfuran;ethane;2-fluoro-1,4-dimethylbenzene;fluoromethane;methane;methoxymethane;N-methylaniline;2-methylfuran;3-methylfuran;2-methylpyridine;3-methylpyridine;1-methylpyrrole;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene (CID 161189000) is benzene;2-bromo-5-methylfuran;chloromethane;2-chloro-5-methylfuran;ethane;2-fluoro-1,4-dimethylbenzene;fluoromethane;methane;methoxymethane;N-methylaniline;2-methylfuran;3-methylfuran;2-methylpyridine;3-methylpyridine;1-methylpyrrole;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene.
What is the SMILES notation for benzene;2-bromo-5-methylfuran;chloromethane;2-chloro-5-methylfuran;ethane;2-fluoro-1,4-dimethylbenzene;fluoromethane;methane;methoxymethane;N-methylaniline;2-methylfuran;3-methylfuran;2-methylpyridine;3-methylpyridine;1-methylpyrrole;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene?
The canonical SMILES for benzene;2-bromo-5-methylfuran;chloromethane;2-chloro-5-methylfuran;ethane;2-fluoro-1,4-dimethylbenzene;fluoromethane;methane;methoxymethane;N-methylaniline;2-methylfuran;3-methylfuran;2-methylpyridine;3-methylpyridine;1-methylpyrrole;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene is C.CC.CC.CC.CCl.CF.CNc1ccccc1.COC.Cc1ccc(Br)o1.Cc1ccc(C)c(F)c1.Cc1ccc(Cl)o1.Cc1ccc[nH]1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccco1.Cc1cccs1.Cc1ccoc1.Cc1ccsc1.Cn1cccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;2-bromo-5-methylfuran;chloromethane;2-chloro-5-methylfuran;ethane;2-fluoro-1,4-dimethylbenzene;fluoromethane;methane;methoxymethane;N-methylaniline;2-methylfuran;3-methylfuran;2-methylpyridine;3-methylpyridine;1-methylpyrrole;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene?
The InChIKey is UTLSDJNJDCOQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F.C7H9N.C7H8.2C6H7N.5C6H6.C5H5BrO.C5H5ClO.2C5H7N.2C5H6O.2C5H6S.C2H6O.3C2H6.CH3Cl.CH3F.CH4/c1-6-3-4-7(2)8(9)5-6;1-8-7-5-3-2-4-6-7;1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;5*1-2-4-6-5-3-1;2*1-4-2-3-5(6)7-4;1-6-4-2-3-5-6;1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-3-2;5*1-2;/h3-5H,1-2H3;2-6,8H,1H3;2-6H,1H3;2*2-5H,1H3;5*1-6H;2*2-3H,1H3;2-5H,1H3;2-4,6H,1H3;4*2-4H,1H3;1-2H3;3*1-2H3;2*1H3;1H4.
What are the key properties of benzene;2-bromo-5-methylfuran;chloromethane;2-chloro-5-methylfuran;ethane;2-fluoro-1,4-dimethylbenzene;fluoromethane;methane;methoxymethane;N-methylaniline;2-methylfuran;3-methylfuran;2-methylpyridine;3-methylpyridine;1-methylpyrrole;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene?
benzene;2-bromo-5-methylfuran;chloromethane;2-chloro-5-methylfuran;ethane;2-fluoro-1,4-dimethylbenzene;fluoromethane;methane;methoxymethane;N-methylaniline;2-methylfuran;3-methylfuran;2-methylpyridine;3-methylpyridine;1-methylpyrrole;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene has a molecular weight of 1937.45 g/mol, XLogP of 37.03, 1 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2-bromo-5-methylfuran;chloromethane;2-chloro-5-methylfuran;ethane;2-fluoro-1,4-dimethylbenzene;fluoromethane;methane;methoxymethane;N-methylaniline;2-methylfuran;3-methylfuran;2-methylpyridine;3-methylpyridine;1-methylpyrrole;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene is sourced from PubChem (CID 161189000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).