1-bromo-4-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-chloro-2-propylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;N,N-dimethylpropan-1-amine;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-fluoro-3-methylpyridine;2-fluoro-5-methylpyridine;2-fluoro-6-methylpyridine;formonitrile;methane;1-methoxy-4-methylbenzene;4-methylbenzonitrile;methyl 2-methylbenzoate;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-2-methylsulfanylbenzene;1-methyl-2-methylsulfonylbenzene;3-methylphenol;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;molecular hydrogen;1-pyridin-2-ylethanol;1,2-xylene;1,3-xylene;1,4-xylene;hydrate

C196H229BrCl3F16N7O9S2 — CID 159936350

IUPAC1-bromo-4-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-chloro-2-propylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;N,N-dimethylpropan-1-amine;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-fluoro-3-methylpyridine;2-fluoro-5-methylpyridine;2-fluoro-6-methylpyridine;formonitrile;methane;1-methoxy-4-methylbenzene;4-methylbenzonitrile;methyl 2-methylbenzoate;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-2-methylsulfanylbenzene;1-methyl-2-methylsulfonylbenzene;3-methylphenol;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;molecular hydrogen;1-pyridin-2-ylethanol;1,2-xylene;1,3-xylene;1,4-xylene;hydrate
SMILESC.C#N.CC(O)c1ccccn1.CCCN(C)C.CCCc1ccccc1Cl.COC(=O)c1ccccc1C.COc1ccc(C)cc1.CSc1ccccc1C.Cc1cc(F)cc(F)c1.Cc1ccc(Br)cc1.Cc1ccc(C#N)cc1.Cc1ccc(C(F)(F)F)cc1.Cc1ccc(C)cc1.Cc1ccc(Cl)cc1.Cc1ccc(F)cc1.Cc1ccc(F)cc1F.Cc1ccc(F)nc1.Cc1ccc(OC(C)(C)C)cc1.Cc1cccc(C(F)(F)F)c1.Cc1cccc(C)c1.Cc1cccc(Cl)c1.Cc1cccc(F)c1.Cc1cccc(F)n1.Cc1cccc(O)c1.Cc1ccccc1C.Cc1ccccc1F.Cc1ccccc1S(C)(=O)=O.Cc1cccnc1F.O.[H][H]
InChIInChI=1S/C11H16O.C9H11Cl.C9H10O2.2C8H7F3.C8H7N.C8H10O2S.C8H10O.C8H10S.3C8H10.C7H7Br.2C7H7Cl.2C7H6F2.3C7H7F.C7H9NO.C7H8O.3C6H6FN.C5H13N.CHN.CH4.H2O.H2/c1-9-5-7-10(8-6-9)12-11(2,3)4;1-2-5-8-6-3-4-7-9(8)10;1-7-5-3-4-6-8(7)9(10)11-2;1-6-2-4-7(5-3-6)8(9,10)11;1-6-3-2-4-7(5-6)8(9,10)11;1-7-2-4-8(6-9)5-3-7;1-7-5-3-4-6-8(7)11(2,9)10;1-7-3-5-8(9-2)6-4-7;1-7-5-3-4-6-8(7)9-2;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2;2*1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-5-2-6(8)4-7(9)3-5;1-5-2-3-6(8)4-7(5)9;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-6(9)7-4-2-3-5-8-7;1-6-3-2-4-7(8)5-6;1-5-2-3-6(7)8-4-5;1-5-3-2-4-8-6(5)7;1-5-3-2-4-6(7)8-5;1-4-5-6(2)3;1-2;;;/h5-8H,1-4H3;3-4,6-7H,2,5H2,1H3;3-6H,1-2H3;2*2-5H,1H3;2-5H,1H3;3-6H,1-2H3;2*3-6H,1-2H3;3*3-6H,1-2H3;3*2-5H,1H3;2*2-4H,1H3;3*2-5H,1H3;2-6,9H,1H3;2-5,8H,1H3;3*2-4H,1H3;4-5H2,1-3H3;1H;1H4;1H2;1H
InChIKeyGMHOOXCJPMWSTN-UHFFFAOYSA-N
MW3381.39 g/mol
LogP56.75
Rot. Bonds10

About 1-bromo-4-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-chloro-2-propylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;N,N-dimethylpropan-1-amine;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-fluoro-3-methylpyridine;2-fluoro-5-methylpyridine;2-fluoro-6-methylpyridine;formonitrile;methane;1-methoxy-4-methylbenzene;4-methylbenzonitrile;methyl 2-methylbenzoate;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-2-methylsulfanylbenzene;1-methyl-2-methylsulfonylbenzene;3-methylphenol;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;molecular hydrogen;1-pyridin-2-ylethanol;1,2-xylene;1,3-xylene;1,4-xylene;hydrate

1-bromo-4-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-chloro-2-propylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;N,N-dimethylpropan-1-amine;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-fluoro-3-methylpyridine;2-fluoro-5-methylpyridine;2-fluoro-6-methylpyridine;formonitrile;methane;1-methoxy-4-methylbenzene;4-methylbenzonitrile;methyl 2-methylbenzoate;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-2-methylsulfanylbenzene;1-methyl-2-methylsulfonylbenzene;3-methylphenol;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;molecular hydrogen;1-pyridin-2-ylethanol;1,2-xylene;1,3-xylene;1,4-xylene;hydrate (PubChem CID 159936350) has the molecular formula C196H229BrCl3F16N7O9S2 and a molecular weight of 3381.39 g/mol. Its IUPAC name is 1-bromo-4-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-chloro-2-propylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;N,N-dimethylpropan-1-amine;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-fluoro-3-methylpyridine;2-fluoro-5-methylpyridine;2-fluoro-6-methylpyridine;formonitrile;methane;1-methoxy-4-methylbenzene;4-methylbenzonitrile;methyl 2-methylbenzoate;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-2-methylsulfanylbenzene;1-methyl-2-methylsulfonylbenzene;3-methylphenol;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;molecular hydrogen;1-pyridin-2-ylethanol;1,2-xylene;1,3-xylene;1,4-xylene;hydrate.

Molecular Properties

Compound Name1-bromo-4-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-chloro-2-propylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;N,N-dimethylpropan-1-amine;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-fluoro-3-methylpyridine;2-fluoro-5-methylpyridine;2-fluoro-6-methylpyridine;formonitrile;methane;1-methoxy-4-methylbenzene;4-methylbenzonitrile;methyl 2-methylbenzoate;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-2-methylsulfanylbenzene;1-methyl-2-methylsulfonylbenzene;3-methylphenol;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;molecular hydrogen;1-pyridin-2-ylethanol;1,2-xylene;1,3-xylene;1,4-xylene;hydrate
PubChem CID159936350
Molecular FormulaC196H229BrCl3F16N7O9S2
Molecular Weight3381.39 g/mol
Exact Mass3376.51
IUPAC Name1-bromo-4-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-chloro-2-propylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;N,N-dimethylpropan-1-amine;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-fluoro-3-methylpyridine;2-fluoro-5-methylpyridine;2-fluoro-6-methylpyridine;formonitrile;methane;1-methoxy-4-methylbenzene;4-methylbenzonitrile;methyl 2-methylbenzoate;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-2-methylsulfanylbenzene;1-methyl-2-methylsulfonylbenzene;3-methylphenol;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;molecular hydrogen;1-pyridin-2-ylethanol;1,2-xylene;1,3-xylene;1,4-xylene;hydrate
SMILESC.C#N.CC(O)c1ccccn1.CCCN(C)C.CCCc1ccccc1Cl.COC(=O)c1ccccc1C.COc1ccc(C)cc1.CSc1ccccc1C.Cc1cc(F)cc(F)c1.Cc1ccc(Br)cc1.Cc1ccc(C#N)cc1.Cc1ccc(C(F)(F)F)cc1.Cc1ccc(C)cc1.Cc1ccc(Cl)cc1.Cc1ccc(F)cc1.Cc1ccc(F)cc1F.Cc1ccc(F)nc1.Cc1ccc(OC(C)(C)C)cc1.Cc1cccc(C(F)(F)F)c1.Cc1cccc(C)c1.Cc1cccc(Cl)c1.Cc1cccc(F)c1.Cc1cccc(F)n1.Cc1cccc(O)c1.Cc1ccccc1C.Cc1ccccc1F.Cc1ccccc1S(C)(=O)=O.Cc1cccnc1F.O.[H][H]
InChIInChI=1S/C11H16O.C9H11Cl.C9H10O2.2C8H7F3.C8H7N.C8H10O2S.C8H10O.C8H10S.3C8H10.C7H7Br.2C7H7Cl.2C7H6F2.3C7H7F.C7H9NO.C7H8O.3C6H6FN.C5H13N.CHN.CH4.H2O.H2/c1-9-5-7-10(8-6-9)12-11(2,3)4;1-2-5-8-6-3-4-7-9(8)10;1-7-5-3-4-6-8(7)9(10)11-2;1-6-2-4-7(5-3-6)8(9,10)11;1-6-3-2-4-7(5-6)8(9,10)11;1-7-2-4-8(6-9)5-3-7;1-7-5-3-4-6-8(7)11(2,9)10;1-7-3-5-8(9-2)6-4-7;1-7-5-3-4-6-8(7)9-2;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2;2*1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-5-2-6(8)4-7(9)3-5;1-5-2-3-6(8)4-7(5)9;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-6(9)7-4-2-3-5-8-7;1-6-3-2-4-7(8)5-6;1-5-2-3-6(7)8-4-5;1-5-3-2-4-8-6(5)7;1-5-3-2-4-6(7)8-5;1-4-5-6(2)3;1-2;;;/h5-8H,1-4H3;3-4,6-7H,2,5H2,1H3;3-6H,1-2H3;2*2-5H,1H3;2-5H,1H3;3-6H,1-2H3;2*3-6H,1-2H3;3*3-6H,1-2H3;3*2-5H,1H3;2*2-4H,1H3;3*2-5H,1H3;2-6,9H,1H3;2-5,8H,1H3;3*2-4H,1H3;4-5H2,1-3H3;1H;1H4;1H2;1H
InChIKeyGMHOOXCJPMWSTN-UHFFFAOYSA-N
XLogP56.75
TPSA253.24 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms234
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003381.39
LogP ≤ 556.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-bromo-4-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-chloro-2-propylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;N,N-dimethylpropan-1-amine;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-fluoro-3-methylpyridine;2-fluoro-5-methylpyridine;2-fluoro-6-methylpyridine;formonitrile;methane;1-methoxy-4-methylbenzene;4-methylbenzonitrile;methyl 2-methylbenzoate;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-2-methylsulfanylbenzene;1-methyl-2-methylsulfonylbenzene;3-methylphenol;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;molecular hydrogen;1-pyridin-2-ylethanol;1,2-xylene;1,3-xylene;1,4-xylene;hydrate with MolForge

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Launch Full Analysis

Related Compounds

1-bromo-4-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-chloro-2-propylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;N,N-dimethylpropan-1-amine;fluoroform;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-fluoro-3-methylpyridine;2-fluoro-5-methylpyridine;2-fluoro-6-methylpyridine;formonitrile;methane;1-methoxy-4-methylbenzene;4-methylbenzonitrile;methyl 2-methylbenzoate;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-2-methylsulfanylbenzene;1-methyl-2-methylsulfonylbenzene;3-methylphenol;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;molecular hydrogen;1-pyridin-2-ylethanol;1,2-xylene;1,3-xylene;1,4-xylene;hydrate
CID 160306735
2-[[3-(4-Bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoyl-2-methylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-2-fluorobenzoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-3-fluorobenzoic acid;2-[[3-(3-chloro-4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-methoxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(6-methyl-3-pyridinyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(4-methylsulfonylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(4-sulfanylphenyl)-4-pyridinyl]sulfanyl]propanoic acid
CID 159491477

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-chloro-2-propylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;N,N-dimethylpropan-1-amine;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-fluoro-3-methylpyridine;2-fluoro-5-methylpyridine;2-fluoro-6-methylpyridine;formonitrile;methane;1-methoxy-4-methylbenzene;4-methylbenzonitrile;methyl 2-methylbenzoate;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-2-methylsulfanylbenzene;1-methyl-2-methylsulfonylbenzene;3-methylphenol;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;molecular hydrogen;1-pyridin-2-ylethanol;1,2-xylene;1,3-xylene;1,4-xylene;hydrate?
The IUPAC name of 1-bromo-4-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-chloro-2-propylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;N,N-dimethylpropan-1-amine;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-fluoro-3-methylpyridine;2-fluoro-5-methylpyridine;2-fluoro-6-methylpyridine;formonitrile;methane;1-methoxy-4-methylbenzene;4-methylbenzonitrile;methyl 2-methylbenzoate;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-2-methylsulfanylbenzene;1-methyl-2-methylsulfonylbenzene;3-methylphenol;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;molecular hydrogen;1-pyridin-2-ylethanol;1,2-xylene;1,3-xylene;1,4-xylene;hydrate (CID 159936350) is 1-bromo-4-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-chloro-2-propylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;N,N-dimethylpropan-1-amine;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-fluoro-3-methylpyridine;2-fluoro-5-methylpyridine;2-fluoro-6-methylpyridine;formonitrile;methane;1-methoxy-4-methylbenzene;4-methylbenzonitrile;methyl 2-methylbenzoate;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-2-methylsulfanylbenzene;1-methyl-2-methylsulfonylbenzene;3-methylphenol;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;molecular hydrogen;1-pyridin-2-ylethanol;1,2-xylene;1,3-xylene;1,4-xylene;hydrate.
What is the SMILES notation for 1-bromo-4-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-chloro-2-propylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;N,N-dimethylpropan-1-amine;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-fluoro-3-methylpyridine;2-fluoro-5-methylpyridine;2-fluoro-6-methylpyridine;formonitrile;methane;1-methoxy-4-methylbenzene;4-methylbenzonitrile;methyl 2-methylbenzoate;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-2-methylsulfanylbenzene;1-methyl-2-methylsulfonylbenzene;3-methylphenol;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;molecular hydrogen;1-pyridin-2-ylethanol;1,2-xylene;1,3-xylene;1,4-xylene;hydrate?
The canonical SMILES for 1-bromo-4-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-chloro-2-propylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;N,N-dimethylpropan-1-amine;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-fluoro-3-methylpyridine;2-fluoro-5-methylpyridine;2-fluoro-6-methylpyridine;formonitrile;methane;1-methoxy-4-methylbenzene;4-methylbenzonitrile;methyl 2-methylbenzoate;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-2-methylsulfanylbenzene;1-methyl-2-methylsulfonylbenzene;3-methylphenol;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;molecular hydrogen;1-pyridin-2-ylethanol;1,2-xylene;1,3-xylene;1,4-xylene;hydrate is C.C#N.CC(O)c1ccccn1.CCCN(C)C.CCCc1ccccc1Cl.COC(=O)c1ccccc1C.COc1ccc(C)cc1.CSc1ccccc1C.Cc1cc(F)cc(F)c1.Cc1ccc(Br)cc1.Cc1ccc(C#N)cc1.Cc1ccc(C(F)(F)F)cc1.Cc1ccc(C)cc1.Cc1ccc(Cl)cc1.Cc1ccc(F)cc1.Cc1ccc(F)cc1F.Cc1ccc(F)nc1.Cc1ccc(OC(C)(C)C)cc1.Cc1cccc(C(F)(F)F)c1.Cc1cccc(C)c1.Cc1cccc(Cl)c1.Cc1cccc(F)c1.Cc1cccc(F)n1.Cc1cccc(O)c1.Cc1ccccc1C.Cc1ccccc1F.Cc1ccccc1S(C)(=O)=O.Cc1cccnc1F.O.[H][H].
What is the InChIKey of 1-bromo-4-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-chloro-2-propylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;N,N-dimethylpropan-1-amine;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-fluoro-3-methylpyridine;2-fluoro-5-methylpyridine;2-fluoro-6-methylpyridine;formonitrile;methane;1-methoxy-4-methylbenzene;4-methylbenzonitrile;methyl 2-methylbenzoate;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-2-methylsulfanylbenzene;1-methyl-2-methylsulfonylbenzene;3-methylphenol;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;molecular hydrogen;1-pyridin-2-ylethanol;1,2-xylene;1,3-xylene;1,4-xylene;hydrate?
The InChIKey is GMHOOXCJPMWSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O.C9H11Cl.C9H10O2.2C8H7F3.C8H7N.C8H10O2S.C8H10O.C8H10S.3C8H10.C7H7Br.2C7H7Cl.2C7H6F2.3C7H7F.C7H9NO.C7H8O.3C6H6FN.C5H13N.CHN.CH4.H2O.H2/c1-9-5-7-10(8-6-9)12-11(2,3)4;1-2-5-8-6-3-4-7-9(8)10;1-7-5-3-4-6-8(7)9(10)11-2;1-6-2-4-7(5-3-6)8(9,10)11;1-6-3-2-4-7(5-6)8(9,10)11;1-7-2-4-8(6-9)5-3-7;1-7-5-3-4-6-8(7)11(2,9)10;1-7-3-5-8(9-2)6-4-7;1-7-5-3-4-6-8(7)9-2;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2;2*1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-5-2-6(8)4-7(9)3-5;1-5-2-3-6(8)4-7(5)9;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-6(9)7-4-2-3-5-8-7;1-6-3-2-4-7(8)5-6;1-5-2-3-6(7)8-4-5;1-5-3-2-4-8-6(5)7;1-5-3-2-4-6(7)8-5;1-4-5-6(2)3;1-2;;;/h5-8H,1-4H3;3-4,6-7H,2,5H2,1H3;3-6H,1-2H3;2*2-5H,1H3;2-5H,1H3;3-6H,1-2H3;2*3-6H,1-2H3;3*3-6H,1-2H3;3*2-5H,1H3;2*2-4H,1H3;3*2-5H,1H3;2-6,9H,1H3;2-5,8H,1H3;3*2-4H,1H3;4-5H2,1-3H3;1H;1H4;1H2;1H.
What are the key properties of 1-bromo-4-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-chloro-2-propylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;N,N-dimethylpropan-1-amine;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-fluoro-3-methylpyridine;2-fluoro-5-methylpyridine;2-fluoro-6-methylpyridine;formonitrile;methane;1-methoxy-4-methylbenzene;4-methylbenzonitrile;methyl 2-methylbenzoate;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-2-methylsulfanylbenzene;1-methyl-2-methylsulfonylbenzene;3-methylphenol;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;molecular hydrogen;1-pyridin-2-ylethanol;1,2-xylene;1,3-xylene;1,4-xylene;hydrate?
1-bromo-4-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-chloro-2-propylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;N,N-dimethylpropan-1-amine;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-fluoro-3-methylpyridine;2-fluoro-5-methylpyridine;2-fluoro-6-methylpyridine;formonitrile;methane;1-methoxy-4-methylbenzene;4-methylbenzonitrile;methyl 2-methylbenzoate;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-2-methylsulfanylbenzene;1-methyl-2-methylsulfonylbenzene;3-methylphenol;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;molecular hydrogen;1-pyridin-2-ylethanol;1,2-xylene;1,3-xylene;1,4-xylene;hydrate has a molecular weight of 3381.39 g/mol, XLogP of 56.75, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-chloro-2-propylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;N,N-dimethylpropan-1-amine;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-fluoro-3-methylpyridine;2-fluoro-5-methylpyridine;2-fluoro-6-methylpyridine;formonitrile;methane;1-methoxy-4-methylbenzene;4-methylbenzonitrile;methyl 2-methylbenzoate;1-methyl-4-[(2-methylpropan-2-yl)oxy]benzene;1-methyl-2-methylsulfanylbenzene;1-methyl-2-methylsulfonylbenzene;3-methylphenol;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;molecular hydrogen;1-pyridin-2-ylethanol;1,2-xylene;1,3-xylene;1,4-xylene;hydrate is sourced from PubChem (CID 159936350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).