1-chloro-3-methylbenzene;1,3-difluoro-5-methylbenzene;1-(difluoromethyl)-3-methylbenzene;N,N-dimethylacetamide;1,4-dimethylpiperazine;1,4-dimethylpyrazole;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;methylcyclopropane;1-methylpiperazine;1-(4-methylpiperazin-1-yl)ethanone;1-(4-methylpiperidin-1-yl)ethanone;4-methyl-1-propan-2-ylpiperidine;2-methylpyrazine;3-methylpyridine;4-methylpyrimidine;N-phenylacetamide;1-piperidin-1-ylethanone;toluene

C154H217ClF6N20O7 — CID 167668179

IUPAC1-chloro-3-methylbenzene;1,3-difluoro-5-methylbenzene;1-(difluoromethyl)-3-methylbenzene;N,N-dimethylacetamide;1,4-dimethylpiperazine;1,4-dimethylpyrazole;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;methylcyclopropane;1-methylpiperazine;1-(4-methylpiperazin-1-yl)ethanone;1-(4-methylpiperidin-1-yl)ethanone;4-methyl-1-propan-2-ylpiperidine;2-methylpyrazine;3-methylpyridine;4-methylpyrimidine;N-phenylacetamide;1-piperidin-1-ylethanone;toluene
SMILESCC(=O)N(C)C.CC(=O)N1CCC(C)CC1.CC(=O)N1CCCCC1.CC(=O)N1CCN(C)CC1.CC(=O)Nc1ccccc1.CC1CC1.CC1CCN(C(C)C)CC1.CN1CCN(C)CC1.CN1CCNCC1.COc1ccc(C)cc1.COc1cccc(C)c1.Cc1cc(F)cc(F)c1.Cc1ccc(C#N)cc1.Cc1ccc(F)cc1.Cc1cccc(C#N)c1.Cc1cccc(C(F)F)c1.Cc1cccc(Cl)c1.Cc1cccc(F)c1.Cc1ccccc1.Cc1cccnc1.Cc1ccncn1.Cc1cnccn1.Cc1cnn(C)c1
InChIInChI=1S/C9H19N.C8H8F2.C8H15NO.C8H9NO.2C8H7N.2C8H10O.C7H7Cl.C7H6F2.2C7H7F.C7H14N2O.C7H13NO.C7H8.C6H14N2.C6H7N.C5H8N2.C5H12N2.2C5H6N2.C4H9NO.C4H8/c1-8(2)10-6-4-9(3)5-7-10;1-6-3-2-4-7(5-6)8(9)10;1-7-3-5-9(6-4-7)8(2)10;1-7(10)9-8-5-3-2-4-6-8;1-7-2-4-8(6-9)5-3-7;1-7-3-2-4-8(5-7)6-9;1-7-3-5-8(9-2)6-4-7;1-7-4-3-5-8(6-7)9-2;1-6-3-2-4-7(8)5-6;1-5-2-6(8)4-7(9)3-5;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-7(10)9-5-3-8(2)4-6-9;1-7(9)8-5-3-2-4-6-8;1-7-5-3-2-4-6-7;1-7-3-5-8(2)6-4-7;1-6-3-2-4-7-5-6;1-5-3-6-7(2)4-5;1-7-4-2-6-3-5-7;1-5-4-6-2-3-7-5;1-5-2-3-6-4-7-5;1-4(6)5(2)3;1-4-2-3-4/h8-9H,4-7H2,1-3H3;2-5,8H,1H3;7H,3-6H2,1-2H3;2-6H,1H3,(H,9,10);2*2-5H,1H3;2*3-6H,1-2H3;2-5H,1H3;2-4H,1H3;2*2-5H,1H3;3-6H2,1-2H3;2-6H2,1H3;2-6H,1H3;3-6H2,1-2H3;2-5H,1H3;3-4H,1-2H3;6H,2-5H2,1H3;2*2-4H,1H3;1-3H3;4H,2-3H2,1H3
InChIKeySYBHYGZEDVJWRU-UHFFFAOYSA-N
MW2610.00 g/mol
LogP32.28
Rot. Bonds5

About 1-chloro-3-methylbenzene;1,3-difluoro-5-methylbenzene;1-(difluoromethyl)-3-methylbenzene;N,N-dimethylacetamide;1,4-dimethylpiperazine;1,4-dimethylpyrazole;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;methylcyclopropane;1-methylpiperazine;1-(4-methylpiperazin-1-yl)ethanone;1-(4-methylpiperidin-1-yl)ethanone;4-methyl-1-propan-2-ylpiperidine;2-methylpyrazine;3-methylpyridine;4-methylpyrimidine;N-phenylacetamide;1-piperidin-1-ylethanone;toluene

1-chloro-3-methylbenzene;1,3-difluoro-5-methylbenzene;1-(difluoromethyl)-3-methylbenzene;N,N-dimethylacetamide;1,4-dimethylpiperazine;1,4-dimethylpyrazole;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;methylcyclopropane;1-methylpiperazine;1-(4-methylpiperazin-1-yl)ethanone;1-(4-methylpiperidin-1-yl)ethanone;4-methyl-1-propan-2-ylpiperidine;2-methylpyrazine;3-methylpyridine;4-methylpyrimidine;N-phenylacetamide;1-piperidin-1-ylethanone;toluene (PubChem CID 167668179) has the molecular formula C154H217ClF6N20O7 and a molecular weight of 2610.00 g/mol. Its IUPAC name is 1-chloro-3-methylbenzene;1,3-difluoro-5-methylbenzene;1-(difluoromethyl)-3-methylbenzene;N,N-dimethylacetamide;1,4-dimethylpiperazine;1,4-dimethylpyrazole;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;methylcyclopropane;1-methylpiperazine;1-(4-methylpiperazin-1-yl)ethanone;1-(4-methylpiperidin-1-yl)ethanone;4-methyl-1-propan-2-ylpiperidine;2-methylpyrazine;3-methylpyridine;4-methylpyrimidine;N-phenylacetamide;1-piperidin-1-ylethanone;toluene.

Molecular Properties

Compound Name1-chloro-3-methylbenzene;1,3-difluoro-5-methylbenzene;1-(difluoromethyl)-3-methylbenzene;N,N-dimethylacetamide;1,4-dimethylpiperazine;1,4-dimethylpyrazole;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;methylcyclopropane;1-methylpiperazine;1-(4-methylpiperazin-1-yl)ethanone;1-(4-methylpiperidin-1-yl)ethanone;4-methyl-1-propan-2-ylpiperidine;2-methylpyrazine;3-methylpyridine;4-methylpyrimidine;N-phenylacetamide;1-piperidin-1-ylethanone;toluene
PubChem CID167668179
Molecular FormulaC154H217ClF6N20O7
Molecular Weight2610.00 g/mol
Exact Mass2607.68
IUPAC Name1-chloro-3-methylbenzene;1,3-difluoro-5-methylbenzene;1-(difluoromethyl)-3-methylbenzene;N,N-dimethylacetamide;1,4-dimethylpiperazine;1,4-dimethylpyrazole;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;methylcyclopropane;1-methylpiperazine;1-(4-methylpiperazin-1-yl)ethanone;1-(4-methylpiperidin-1-yl)ethanone;4-methyl-1-propan-2-ylpiperidine;2-methylpyrazine;3-methylpyridine;4-methylpyrimidine;N-phenylacetamide;1-piperidin-1-ylethanone;toluene
SMILESCC(=O)N(C)C.CC(=O)N1CCC(C)CC1.CC(=O)N1CCCCC1.CC(=O)N1CCN(C)CC1.CC(=O)Nc1ccccc1.CC1CC1.CC1CCN(C(C)C)CC1.CN1CCN(C)CC1.CN1CCNCC1.COc1ccc(C)cc1.COc1cccc(C)c1.Cc1cc(F)cc(F)c1.Cc1ccc(C#N)cc1.Cc1ccc(F)cc1.Cc1cccc(C#N)c1.Cc1cccc(C(F)F)c1.Cc1cccc(Cl)c1.Cc1cccc(F)c1.Cc1ccccc1.Cc1cccnc1.Cc1ccncn1.Cc1cnccn1.Cc1cnn(C)c1
InChIInChI=1S/C9H19N.C8H8F2.C8H15NO.C8H9NO.2C8H7N.2C8H10O.C7H7Cl.C7H6F2.2C7H7F.C7H14N2O.C7H13NO.C7H8.C6H14N2.C6H7N.C5H8N2.C5H12N2.2C5H6N2.C4H9NO.C4H8/c1-8(2)10-6-4-9(3)5-7-10;1-6-3-2-4-7(5-6)8(9)10;1-7-3-5-9(6-4-7)8(2)10;1-7(10)9-8-5-3-2-4-6-8;1-7-2-4-8(6-9)5-3-7;1-7-3-2-4-8(5-7)6-9;1-7-3-5-8(9-2)6-4-7;1-7-4-3-5-8(6-7)9-2;1-6-3-2-4-7(8)5-6;1-5-2-6(8)4-7(9)3-5;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-7(10)9-5-3-8(2)4-6-9;1-7(9)8-5-3-2-4-6-8;1-7-5-3-2-4-6-7;1-7-3-5-8(2)6-4-7;1-6-3-2-4-7-5-6;1-5-3-6-7(2)4-5;1-7-4-2-6-3-5-7;1-5-4-6-2-3-7-5;1-5-2-3-6-4-7-5;1-4(6)5(2)3;1-4-2-3-4/h8-9H,4-7H2,1-3H3;2-5,8H,1H3;7H,3-6H2,1-2H3;2-6H,1H3,(H,9,10);2*2-5H,1H3;2*3-6H,1-2H3;2-5H,1H3;2-4H,1H3;2*2-5H,1H3;3-6H2,1-2H3;2-6H2,1H3;2-6H,1H3;3-6H2,1-2H3;2-5H,1H3;3-4H,1-2H3;6H,2-5H2,1H3;2*2-4H,1H3;1-3H3;4H,2-3H2,1H3
InChIKeySYBHYGZEDVJWRU-UHFFFAOYSA-N
XLogP32.28
TPSA286.88 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds5
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002610.00
LogP ≤ 532.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Analyze 1-chloro-3-methylbenzene;1,3-difluoro-5-methylbenzene;1-(difluoromethyl)-3-methylbenzene;N,N-dimethylacetamide;1,4-dimethylpiperazine;1,4-dimethylpyrazole;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;methylcyclopropane;1-methylpiperazine;1-(4-methylpiperazin-1-yl)ethanone;1-(4-methylpiperidin-1-yl)ethanone;4-methyl-1-propan-2-ylpiperidine;2-methylpyrazine;3-methylpyridine;4-methylpyrimidine;N-phenylacetamide;1-piperidin-1-ylethanone;toluene with MolForge

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Related Compounds

4-[2-(1-aminopropan-2-ylamino)pyrimidin-4-yl]-1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]pyridin-2-one;1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(5-cyclopropyl-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(1H-inden-5-yl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[2-(3-methylphenyl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyridin-2-one;4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridin-2-one
CID 157342880
N-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-N,2-dimethylpropanamide;N-[1-(5-cyanopyrimidin-2-yl)piperidin-4-yl]-2,2-dimethylpropanamide;N-[1-(2-cyclopropylethyl)piperidin-4-yl]-N,2,2-trimethylpropanamide;2,2-dimethyl-N-(1-phenylpiperidin-4-yl)propanamide;2,2-dimethyl-N-(1-pyrazin-2-ylpiperidin-4-yl)propanamide;2,2-dimethyl-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanamide;N-ethyl-2,2-dimethyl-N-(1-propan-2-ylpiperidin-4-yl)propanamide;N-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-2-methylpropanamide;N-[1-(2-methoxyethyl)piperidin-4-yl]-N,2-dimethylpropanamide;N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N,2-dimethylpropanamide;2-methyl-1-[4-(pyridin-3-ylmethyl)piperidin-1-yl]propan-1-one
CID 158019662
4-[2-(1-aminopropan-2-ylamino)pyrimidin-4-yl]-1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]pyridin-2-one;1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(5-cyclopropyl-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(4-methyl-1H-inden-5-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[2-(3-methylphenyl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyridin-2-one;4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridin-2-one;4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyridin-2-one
CID 158025732
5-Azido-2-propan-2-ylpyridine;1-chloro-4-propan-2-ylbenzene;cumene;1-fluoro-4-propan-2-ylbenzene;methane;1-methoxy-4-propan-2-ylbenzene;2-methoxy-5-propan-2-ylpyridine;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);tris(2-methyl-6-propan-2-ylpyridine);1-methyl-2-propan-2-ylpyridin-1-ium;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-(5-propan-2-yl-3-pyridinyl)ethenamine;5-propan-2-ylpyrimidine;1-propan-2-yl-4-(trifluoromethyl)benzene
CID 161124713
1-Chloro-3-propan-2-ylbenzene;3-chloro-2-propan-2-ylpyridine;cumene;1-(difluoromethoxy)-2-propan-2-ylbenzene;3,5-difluoro-2-propan-2-ylbenzonitrile;3-fluoro-2-propan-2-ylbenzonitrile;5-fluoro-2-propan-2-ylbenzonitrile;5-fluoro-2-propan-2-ylpyridine;1-(iodomethyl)-2-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;2-propan-2-ylbenzonitrile;3-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-yltriazine;1-propan-2-yl-2-(trifluoromethoxy)benzene
CID 161791232
2-(azetidin-1-yl)-6-tert-butylpyridine;tert-butylbenzene;3-tert-butyl-5-chloropyridine;3-tert-butyl-5-cyclopropylpyridine;5-tert-butyl-2-ethoxypyrimidine;4-tert-butyl-1-ethylpyrazole;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;2-tert-butyl-5-fluoropyridine;3-tert-butyl-5-fluoropyridine;1-tert-butyl-4-methoxybenzene;2-tert-butyl-5-methoxypyridine;5-tert-butyl-2-methoxypyridine;2-tert-butyl-5-methylpyrazine;3-tert-butyl-6-methylpyridazine;2-tert-butyl-4-methylpyridine;2-tert-butyl-5-methylpyridine;3-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyrimidine;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;5-tert-butyl-1H-pyridin-2-one;5-tert-butylpyrimidin-2-amine;5-tert-butylpyrimidine;1-tert-butyl-4-(trifluoromethyl)benzene;3-tert-butyl-5-(trifluoromethyl)pyridine
CID 163888971
N,N-dimethylacetamide;1,4-dimethylpiperazine;1,4-dimethylpyrazole;1-fluoro-4-methylbenzene;1-methoxy-4-methylbenzene;4-methylbenzonitrile;methylcyclopropane;1-methylpiperazine;1-(4-methylpiperazin-1-yl)ethanone;2-methylpyrazine;3-methylpyridine;4-methylpyrimidine;1-piperidin-1-ylethanone;toluene
CID 167651378
1,3-difluoro-5-methylbenzene;N,N-dimethylacetamide;1,4-dimethylpiperazine;1,4-dimethylpyrazole;1-fluoro-4-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;4-methylbenzonitrile;methylcyclopropane;1-methylpiperazine;1-(4-methylpiperazin-1-yl)ethanone;1-(4-methylpiperidin-1-yl)ethanone;4-methyl-1-propan-2-ylpiperidine;2-methylpyrazine;3-methylpyridine;4-methylpyrimidine;N-phenylacetamide;1-piperidin-1-ylethanone;toluene;tetrakis(1,3-xylene)
CID 167670442

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methylbenzene;1,3-difluoro-5-methylbenzene;1-(difluoromethyl)-3-methylbenzene;N,N-dimethylacetamide;1,4-dimethylpiperazine;1,4-dimethylpyrazole;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;methylcyclopropane;1-methylpiperazine;1-(4-methylpiperazin-1-yl)ethanone;1-(4-methylpiperidin-1-yl)ethanone;4-methyl-1-propan-2-ylpiperidine;2-methylpyrazine;3-methylpyridine;4-methylpyrimidine;N-phenylacetamide;1-piperidin-1-ylethanone;toluene?
The IUPAC name of 1-chloro-3-methylbenzene;1,3-difluoro-5-methylbenzene;1-(difluoromethyl)-3-methylbenzene;N,N-dimethylacetamide;1,4-dimethylpiperazine;1,4-dimethylpyrazole;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;methylcyclopropane;1-methylpiperazine;1-(4-methylpiperazin-1-yl)ethanone;1-(4-methylpiperidin-1-yl)ethanone;4-methyl-1-propan-2-ylpiperidine;2-methylpyrazine;3-methylpyridine;4-methylpyrimidine;N-phenylacetamide;1-piperidin-1-ylethanone;toluene (CID 167668179) is 1-chloro-3-methylbenzene;1,3-difluoro-5-methylbenzene;1-(difluoromethyl)-3-methylbenzene;N,N-dimethylacetamide;1,4-dimethylpiperazine;1,4-dimethylpyrazole;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;methylcyclopropane;1-methylpiperazine;1-(4-methylpiperazin-1-yl)ethanone;1-(4-methylpiperidin-1-yl)ethanone;4-methyl-1-propan-2-ylpiperidine;2-methylpyrazine;3-methylpyridine;4-methylpyrimidine;N-phenylacetamide;1-piperidin-1-ylethanone;toluene.
What is the SMILES notation for 1-chloro-3-methylbenzene;1,3-difluoro-5-methylbenzene;1-(difluoromethyl)-3-methylbenzene;N,N-dimethylacetamide;1,4-dimethylpiperazine;1,4-dimethylpyrazole;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;methylcyclopropane;1-methylpiperazine;1-(4-methylpiperazin-1-yl)ethanone;1-(4-methylpiperidin-1-yl)ethanone;4-methyl-1-propan-2-ylpiperidine;2-methylpyrazine;3-methylpyridine;4-methylpyrimidine;N-phenylacetamide;1-piperidin-1-ylethanone;toluene?
The canonical SMILES for 1-chloro-3-methylbenzene;1,3-difluoro-5-methylbenzene;1-(difluoromethyl)-3-methylbenzene;N,N-dimethylacetamide;1,4-dimethylpiperazine;1,4-dimethylpyrazole;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;methylcyclopropane;1-methylpiperazine;1-(4-methylpiperazin-1-yl)ethanone;1-(4-methylpiperidin-1-yl)ethanone;4-methyl-1-propan-2-ylpiperidine;2-methylpyrazine;3-methylpyridine;4-methylpyrimidine;N-phenylacetamide;1-piperidin-1-ylethanone;toluene is CC(=O)N(C)C.CC(=O)N1CCC(C)CC1.CC(=O)N1CCCCC1.CC(=O)N1CCN(C)CC1.CC(=O)Nc1ccccc1.CC1CC1.CC1CCN(C(C)C)CC1.CN1CCN(C)CC1.CN1CCNCC1.COc1ccc(C)cc1.COc1cccc(C)c1.Cc1cc(F)cc(F)c1.Cc1ccc(C#N)cc1.Cc1ccc(F)cc1.Cc1cccc(C#N)c1.Cc1cccc(C(F)F)c1.Cc1cccc(Cl)c1.Cc1cccc(F)c1.Cc1ccccc1.Cc1cccnc1.Cc1ccncn1.Cc1cnccn1.Cc1cnn(C)c1.
What is the InChIKey of 1-chloro-3-methylbenzene;1,3-difluoro-5-methylbenzene;1-(difluoromethyl)-3-methylbenzene;N,N-dimethylacetamide;1,4-dimethylpiperazine;1,4-dimethylpyrazole;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;methylcyclopropane;1-methylpiperazine;1-(4-methylpiperazin-1-yl)ethanone;1-(4-methylpiperidin-1-yl)ethanone;4-methyl-1-propan-2-ylpiperidine;2-methylpyrazine;3-methylpyridine;4-methylpyrimidine;N-phenylacetamide;1-piperidin-1-ylethanone;toluene?
The InChIKey is SYBHYGZEDVJWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N.C8H8F2.C8H15NO.C8H9NO.2C8H7N.2C8H10O.C7H7Cl.C7H6F2.2C7H7F.C7H14N2O.C7H13NO.C7H8.C6H14N2.C6H7N.C5H8N2.C5H12N2.2C5H6N2.C4H9NO.C4H8/c1-8(2)10-6-4-9(3)5-7-10;1-6-3-2-4-7(5-6)8(9)10;1-7-3-5-9(6-4-7)8(2)10;1-7(10)9-8-5-3-2-4-6-8;1-7-2-4-8(6-9)5-3-7;1-7-3-2-4-8(5-7)6-9;1-7-3-5-8(9-2)6-4-7;1-7-4-3-5-8(6-7)9-2;1-6-3-2-4-7(8)5-6;1-5-2-6(8)4-7(9)3-5;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-7(10)9-5-3-8(2)4-6-9;1-7(9)8-5-3-2-4-6-8;1-7-5-3-2-4-6-7;1-7-3-5-8(2)6-4-7;1-6-3-2-4-7-5-6;1-5-3-6-7(2)4-5;1-7-4-2-6-3-5-7;1-5-4-6-2-3-7-5;1-5-2-3-6-4-7-5;1-4(6)5(2)3;1-4-2-3-4/h8-9H,4-7H2,1-3H3;2-5,8H,1H3;7H,3-6H2,1-2H3;2-6H,1H3,(H,9,10);2*2-5H,1H3;2*3-6H,1-2H3;2-5H,1H3;2-4H,1H3;2*2-5H,1H3;3-6H2,1-2H3;2-6H2,1H3;2-6H,1H3;3-6H2,1-2H3;2-5H,1H3;3-4H,1-2H3;6H,2-5H2,1H3;2*2-4H,1H3;1-3H3;4H,2-3H2,1H3.
What are the key properties of 1-chloro-3-methylbenzene;1,3-difluoro-5-methylbenzene;1-(difluoromethyl)-3-methylbenzene;N,N-dimethylacetamide;1,4-dimethylpiperazine;1,4-dimethylpyrazole;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;methylcyclopropane;1-methylpiperazine;1-(4-methylpiperazin-1-yl)ethanone;1-(4-methylpiperidin-1-yl)ethanone;4-methyl-1-propan-2-ylpiperidine;2-methylpyrazine;3-methylpyridine;4-methylpyrimidine;N-phenylacetamide;1-piperidin-1-ylethanone;toluene?
1-chloro-3-methylbenzene;1,3-difluoro-5-methylbenzene;1-(difluoromethyl)-3-methylbenzene;N,N-dimethylacetamide;1,4-dimethylpiperazine;1,4-dimethylpyrazole;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;methylcyclopropane;1-methylpiperazine;1-(4-methylpiperazin-1-yl)ethanone;1-(4-methylpiperidin-1-yl)ethanone;4-methyl-1-propan-2-ylpiperidine;2-methylpyrazine;3-methylpyridine;4-methylpyrimidine;N-phenylacetamide;1-piperidin-1-ylethanone;toluene has a molecular weight of 2610.00 g/mol, XLogP of 32.28, 5 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methylbenzene;1,3-difluoro-5-methylbenzene;1-(difluoromethyl)-3-methylbenzene;N,N-dimethylacetamide;1,4-dimethylpiperazine;1,4-dimethylpyrazole;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;methylcyclopropane;1-methylpiperazine;1-(4-methylpiperazin-1-yl)ethanone;1-(4-methylpiperidin-1-yl)ethanone;4-methyl-1-propan-2-ylpiperidine;2-methylpyrazine;3-methylpyridine;4-methylpyrimidine;N-phenylacetamide;1-piperidin-1-ylethanone;toluene is sourced from PubChem (CID 167668179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).