1-chloro-2-methylbenzene;3-chloro-2-methylpyridine;1-fluoro-2-methylbenzene;3-fluoro-2-methylpyridine;1-methoxy-2-methylbenzene;2-methylaniline;2-methylbenzonitrile;1-methyl-2-propoxybenzene;2-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-2-(trifluoromethyl)benzene;toluene;1,2-xylene

C96H105Cl2F8N5O3 — CID 160815598

IUPAC1-chloro-2-methylbenzene;3-chloro-2-methylpyridine;1-fluoro-2-methylbenzene;3-fluoro-2-methylpyridine;1-methoxy-2-methylbenzene;2-methylaniline;2-methylbenzonitrile;1-methyl-2-propoxybenzene;2-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-2-(trifluoromethyl)benzene;toluene;1,2-xylene
SMILESCCCOc1ccccc1C.COc1ccccc1C.Cc1ccccc1.Cc1ccccc1C.Cc1ccccc1C#N.Cc1ccccc1C(F)(F)F.Cc1ccccc1Cl.Cc1ccccc1F.Cc1ccccc1N.Cc1ccccc1OC(F)(F)F.Cc1ccccn1.Cc1ncccc1Cl.Cc1ncccc1F
InChIInChI=1S/C10H14O.C8H7F3O.C8H7F3.C8H7N.C8H10O.C8H10.C7H7Cl.C7H7F.C7H9N.C7H8.C6H6ClN.C6H6FN.C6H7N/c1-3-8-11-10-7-5-4-6-9(10)2;1-6-4-2-3-5-7(6)12-8(9,10)11;1-6-4-2-3-5-7(6)8(9,10)11;1-7-4-2-3-5-8(7)6-9;1-7-5-3-4-6-8(7)9-2;1-7-5-3-4-6-8(7)2;3*1-6-4-2-3-5-7(6)8;1-7-5-3-2-4-6-7;2*1-5-6(7)3-2-4-8-5;1-6-4-2-3-5-7-6/h4-7H,3,8H2,1-2H3;2-5H,1H3;2-5H,1H3;2-5H,1H3;3-6H,1-2H3;3-6H,1-2H3;2*2-5H,1H3;2-5H,8H2,1H3;2-6H,1H3;2*2-4H,1H3;2-5H,1H3
InChIKeySEVZFHWWSQJPCL-UHFFFAOYSA-N
MW1599.82 g/mol
LogP28.18
Rot. Bonds5

About 1-chloro-2-methylbenzene;3-chloro-2-methylpyridine;1-fluoro-2-methylbenzene;3-fluoro-2-methylpyridine;1-methoxy-2-methylbenzene;2-methylaniline;2-methylbenzonitrile;1-methyl-2-propoxybenzene;2-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-2-(trifluoromethyl)benzene;toluene;1,2-xylene

1-chloro-2-methylbenzene;3-chloro-2-methylpyridine;1-fluoro-2-methylbenzene;3-fluoro-2-methylpyridine;1-methoxy-2-methylbenzene;2-methylaniline;2-methylbenzonitrile;1-methyl-2-propoxybenzene;2-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-2-(trifluoromethyl)benzene;toluene;1,2-xylene (PubChem CID 160815598) has the molecular formula C96H105Cl2F8N5O3 and a molecular weight of 1599.82 g/mol. Its IUPAC name is 1-chloro-2-methylbenzene;3-chloro-2-methylpyridine;1-fluoro-2-methylbenzene;3-fluoro-2-methylpyridine;1-methoxy-2-methylbenzene;2-methylaniline;2-methylbenzonitrile;1-methyl-2-propoxybenzene;2-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-2-(trifluoromethyl)benzene;toluene;1,2-xylene.

Molecular Properties

Compound Name1-chloro-2-methylbenzene;3-chloro-2-methylpyridine;1-fluoro-2-methylbenzene;3-fluoro-2-methylpyridine;1-methoxy-2-methylbenzene;2-methylaniline;2-methylbenzonitrile;1-methyl-2-propoxybenzene;2-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-2-(trifluoromethyl)benzene;toluene;1,2-xylene
PubChem CID160815598
Molecular FormulaC96H105Cl2F8N5O3
Molecular Weight1599.82 g/mol
Exact Mass1597.75
IUPAC Name1-chloro-2-methylbenzene;3-chloro-2-methylpyridine;1-fluoro-2-methylbenzene;3-fluoro-2-methylpyridine;1-methoxy-2-methylbenzene;2-methylaniline;2-methylbenzonitrile;1-methyl-2-propoxybenzene;2-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-2-(trifluoromethyl)benzene;toluene;1,2-xylene
SMILESCCCOc1ccccc1C.COc1ccccc1C.Cc1ccccc1.Cc1ccccc1C.Cc1ccccc1C#N.Cc1ccccc1C(F)(F)F.Cc1ccccc1Cl.Cc1ccccc1F.Cc1ccccc1N.Cc1ccccc1OC(F)(F)F.Cc1ccccn1.Cc1ncccc1Cl.Cc1ncccc1F
InChIInChI=1S/C10H14O.C8H7F3O.C8H7F3.C8H7N.C8H10O.C8H10.C7H7Cl.C7H7F.C7H9N.C7H8.C6H6ClN.C6H6FN.C6H7N/c1-3-8-11-10-7-5-4-6-9(10)2;1-6-4-2-3-5-7(6)12-8(9,10)11;1-6-4-2-3-5-7(6)8(9,10)11;1-7-4-2-3-5-8(7)6-9;1-7-5-3-4-6-8(7)9-2;1-7-5-3-4-6-8(7)2;3*1-6-4-2-3-5-7(6)8;1-7-5-3-2-4-6-7;2*1-5-6(7)3-2-4-8-5;1-6-4-2-3-5-7-6/h4-7H,3,8H2,1-2H3;2-5H,1H3;2-5H,1H3;2-5H,1H3;3-6H,1-2H3;3-6H,1-2H3;2*2-5H,1H3;2-5H,8H2,1H3;2-6H,1H3;2*2-4H,1H3;2-5H,1H3
InChIKeySEVZFHWWSQJPCL-UHFFFAOYSA-N
XLogP28.18
TPSA116.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001599.82
LogP ≤ 528.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-chloro-2-methylbenzene;3-chloro-2-methylpyridine;1-fluoro-2-methylbenzene;3-fluoro-2-methylpyridine;1-methoxy-2-methylbenzene;2-methylaniline;2-methylbenzonitrile;1-methyl-2-propoxybenzene;2-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-2-(trifluoromethyl)benzene;toluene;1,2-xylene with MolForge

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Related Compounds

(2R)-1,2-bis(4-chlorophenyl)-1,2-dipyridin-2-yl-N,N'-bis[[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]ethane-1,2-diamine
CID 137423596
N-[3-chloro-4-[5-[[4-(5-cyano-6-methoxy-4-pyridin-4-yl-2-pyridinyl)phenyl]azaniumylidynemethyl]-4-(4-fluorophenyl)-6-methoxy-2-pyridinyl]phenyl]-6-(3-chlorophenyl)-4-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrilium
CID 154644738
2-Chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine
CID 157428279
5-Chloro-2-methoxy-3-propan-2-ylpyridine;1-chloro-2-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;1-(difluoromethoxy)-4-fluoro-2-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1-ethoxy-4-fluoro-2-propan-2-ylbenzene;4-ethoxy-3-propan-2-ylbenzonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-iodo-2-propan-2-ylbenzene;1-isocyano-2-propan-2-ylbenzene;3-methoxy-6-methyl-2-propan-2-ylpyridine;4-methoxy-3-propan-2-ylbenzonitrile;1-methoxy-2-propan-2-yl-4-(trifluoromethyl)benzene;1-methyl-3-propan-2-ylbenzene;4-methyl-3-propan-2-ylbenzonitrile;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethyl)benzene
CID 157444084
5-Chloro-2-methoxy-3-propan-2-ylpyridine;1-chloro-2-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;1,2-dichloro-3-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;4-fluoro-1-methoxy-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-iodo-2-propan-2-ylbenzene;1-isocyano-2-propan-2-ylbenzene;4-methoxy-3-propan-2-ylbenzonitrile;1-methoxy-2-propan-2-yl-4-(trifluoromethyl)benzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethyl)benzene
CID 157474227
2-Chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-5-fluoro-4-propan-2-ylbenzonitrile;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-5-propan-2-ylpyridine-2-carbonitrile;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;2-methoxy-1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-ylbenzonitrile
CID 157515403
2-Chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-5-fluoro-4-propan-2-ylbenzonitrile;2-chloro-4-propan-2-ylbenzonitrile;3-chloro-5-propan-2-ylpyridine-2-carbonitrile;2-fluoro-4-propan-2-ylbenzonitrile;methane;2-methoxy-4-propan-2-ylbenzonitrile;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;1-nitro-4-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-ylbenzonitrile;4-propan-2-yl-2-(trifluoromethyl)benzonitrile
CID 158142045
2-Chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-5-fluoro-4-propan-2-ylbenzonitrile;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-5-propan-2-ylpyridine-2-carbonitrile;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-ylbenzonitrile
CID 158634433
2-Chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-4-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine
CID 158693386
1-Chloro-4-fluoro-2-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;bis(2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene);1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;2-methoxy-1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-ylbenzonitrile
CID 158742040
2-Chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine
CID 158777823
1-Tert-butyl-2-chlorobenzene;4-tert-butyl-2-fluoro-1-(methoxymethyl)benzene;1-tert-butyl-2-fluoro-4-methylbenzene;4-tert-butyl-2-fluoro-1-propan-2-yloxybenzene;bis(1-tert-butyl-3-methylbenzene);5-tert-butyl-2-(2-methylpropoxy)pyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene;bis(1,4-ditert-butylbenzene)
CID 158818589

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methylbenzene;3-chloro-2-methylpyridine;1-fluoro-2-methylbenzene;3-fluoro-2-methylpyridine;1-methoxy-2-methylbenzene;2-methylaniline;2-methylbenzonitrile;1-methyl-2-propoxybenzene;2-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-2-(trifluoromethyl)benzene;toluene;1,2-xylene?
The IUPAC name of 1-chloro-2-methylbenzene;3-chloro-2-methylpyridine;1-fluoro-2-methylbenzene;3-fluoro-2-methylpyridine;1-methoxy-2-methylbenzene;2-methylaniline;2-methylbenzonitrile;1-methyl-2-propoxybenzene;2-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-2-(trifluoromethyl)benzene;toluene;1,2-xylene (CID 160815598) is 1-chloro-2-methylbenzene;3-chloro-2-methylpyridine;1-fluoro-2-methylbenzene;3-fluoro-2-methylpyridine;1-methoxy-2-methylbenzene;2-methylaniline;2-methylbenzonitrile;1-methyl-2-propoxybenzene;2-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-2-(trifluoromethyl)benzene;toluene;1,2-xylene.
What is the SMILES notation for 1-chloro-2-methylbenzene;3-chloro-2-methylpyridine;1-fluoro-2-methylbenzene;3-fluoro-2-methylpyridine;1-methoxy-2-methylbenzene;2-methylaniline;2-methylbenzonitrile;1-methyl-2-propoxybenzene;2-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-2-(trifluoromethyl)benzene;toluene;1,2-xylene?
The canonical SMILES for 1-chloro-2-methylbenzene;3-chloro-2-methylpyridine;1-fluoro-2-methylbenzene;3-fluoro-2-methylpyridine;1-methoxy-2-methylbenzene;2-methylaniline;2-methylbenzonitrile;1-methyl-2-propoxybenzene;2-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-2-(trifluoromethyl)benzene;toluene;1,2-xylene is CCCOc1ccccc1C.COc1ccccc1C.Cc1ccccc1.Cc1ccccc1C.Cc1ccccc1C#N.Cc1ccccc1C(F)(F)F.Cc1ccccc1Cl.Cc1ccccc1F.Cc1ccccc1N.Cc1ccccc1OC(F)(F)F.Cc1ccccn1.Cc1ncccc1Cl.Cc1ncccc1F.
What is the InChIKey of 1-chloro-2-methylbenzene;3-chloro-2-methylpyridine;1-fluoro-2-methylbenzene;3-fluoro-2-methylpyridine;1-methoxy-2-methylbenzene;2-methylaniline;2-methylbenzonitrile;1-methyl-2-propoxybenzene;2-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-2-(trifluoromethyl)benzene;toluene;1,2-xylene?
The InChIKey is SEVZFHWWSQJPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O.C8H7F3O.C8H7F3.C8H7N.C8H10O.C8H10.C7H7Cl.C7H7F.C7H9N.C7H8.C6H6ClN.C6H6FN.C6H7N/c1-3-8-11-10-7-5-4-6-9(10)2;1-6-4-2-3-5-7(6)12-8(9,10)11;1-6-4-2-3-5-7(6)8(9,10)11;1-7-4-2-3-5-8(7)6-9;1-7-5-3-4-6-8(7)9-2;1-7-5-3-4-6-8(7)2;3*1-6-4-2-3-5-7(6)8;1-7-5-3-2-4-6-7;2*1-5-6(7)3-2-4-8-5;1-6-4-2-3-5-7-6/h4-7H,3,8H2,1-2H3;2-5H,1H3;2-5H,1H3;2-5H,1H3;3-6H,1-2H3;3-6H,1-2H3;2*2-5H,1H3;2-5H,8H2,1H3;2-6H,1H3;2*2-4H,1H3;2-5H,1H3.
What are the key properties of 1-chloro-2-methylbenzene;3-chloro-2-methylpyridine;1-fluoro-2-methylbenzene;3-fluoro-2-methylpyridine;1-methoxy-2-methylbenzene;2-methylaniline;2-methylbenzonitrile;1-methyl-2-propoxybenzene;2-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-2-(trifluoromethyl)benzene;toluene;1,2-xylene?
1-chloro-2-methylbenzene;3-chloro-2-methylpyridine;1-fluoro-2-methylbenzene;3-fluoro-2-methylpyridine;1-methoxy-2-methylbenzene;2-methylaniline;2-methylbenzonitrile;1-methyl-2-propoxybenzene;2-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-2-(trifluoromethyl)benzene;toluene;1,2-xylene has a molecular weight of 1599.82 g/mol, XLogP of 28.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methylbenzene;3-chloro-2-methylpyridine;1-fluoro-2-methylbenzene;3-fluoro-2-methylpyridine;1-methoxy-2-methylbenzene;2-methylaniline;2-methylbenzonitrile;1-methyl-2-propoxybenzene;2-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-2-(trifluoromethyl)benzene;toluene;1,2-xylene is sourced from PubChem (CID 160815598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).