2-chloro-1,4-dimethylbenzene;bis(2-chloro-4-methylbenzonitrile);1,4-diethyl-2-(trifluoromethyl)benzene;1,4-di(propan-2-yl)pyrrolidin-2-one;ethane;2-ethyl-4-fluoro-1-methylbenzene;1-ethyl-2,4,5-trifluorobenzene;bis((4S)-4-methyl-1-propan-2-ylpyrrolidin-2-one)

C80H107Cl3F7N5O3 — CID 143629396

IUPAC2-chloro-1,4-dimethylbenzene;bis(2-chloro-4-methylbenzonitrile);1,4-diethyl-2-(trifluoromethyl)benzene;1,4-di(propan-2-yl)pyrrolidin-2-one;ethane;2-ethyl-4-fluoro-1-methylbenzene;1-ethyl-2,4,5-trifluorobenzene;bis((4S)-4-methyl-1-propan-2-ylpyrrolidin-2-one)
SMILESCC.CC(C)C1CC(=O)N(C(C)C)C1.CC(C)N1C[C@@H](C)CC1=O.CC(C)N1C[C@@H](C)CC1=O.CCc1cc(F)c(F)cc1F.CCc1cc(F)ccc1C.CCc1ccc(CC)c(C(F)(F)F)c1.Cc1ccc(C#N)c(Cl)c1.Cc1ccc(C#N)c(Cl)c1.Cc1ccc(C)c(Cl)c1
InChIInChI=1S/C11H13F3.C10H19NO.C9H11F.2C8H6ClN.C8H9Cl.C8H7F3.2C8H15NO.C2H6/c1-3-8-5-6-9(4-2)10(7-8)11(12,13)14;1-7(2)9-5-10(12)11(6-9)8(3)4;1-3-8-6-9(10)5-4-7(8)2;2*1-6-2-3-7(5-10)8(9)4-6;1-6-3-4-7(2)8(9)5-6;1-2-5-3-7(10)8(11)4-6(5)9;2*1-6(2)9-5-7(3)4-8(9)10;1-2/h5-7H,3-4H2,1-2H3;7-9H,5-6H2,1-4H3;4-6H,3H2,1-2H3;2*2-4H,1H3;3-5H,1-2H3;3-4H,2H2,1H3;2*6-7H,4-5H2,1-3H3;1-2H3/t;;;;;;;2*7-;/m.......00./s1
InChIKeyHICRPXXAXKXIOP-QOKGFTTHSA-N
MW1426.11 g/mol
LogP22.64
Rot. Bonds8

About 2-chloro-1,4-dimethylbenzene;bis(2-chloro-4-methylbenzonitrile);1,4-diethyl-2-(trifluoromethyl)benzene;1,4-di(propan-2-yl)pyrrolidin-2-one;ethane;2-ethyl-4-fluoro-1-methylbenzene;1-ethyl-2,4,5-trifluorobenzene;bis((4S)-4-methyl-1-propan-2-ylpyrrolidin-2-one)

2-chloro-1,4-dimethylbenzene;bis(2-chloro-4-methylbenzonitrile);1,4-diethyl-2-(trifluoromethyl)benzene;1,4-di(propan-2-yl)pyrrolidin-2-one;ethane;2-ethyl-4-fluoro-1-methylbenzene;1-ethyl-2,4,5-trifluorobenzene;bis((4S)-4-methyl-1-propan-2-ylpyrrolidin-2-one) (PubChem CID 143629396) has the molecular formula C80H107Cl3F7N5O3 and a molecular weight of 1426.11 g/mol. Its IUPAC name is 2-chloro-1,4-dimethylbenzene;bis(2-chloro-4-methylbenzonitrile);1,4-diethyl-2-(trifluoromethyl)benzene;1,4-di(propan-2-yl)pyrrolidin-2-one;ethane;2-ethyl-4-fluoro-1-methylbenzene;1-ethyl-2,4,5-trifluorobenzene;bis((4S)-4-methyl-1-propan-2-ylpyrrolidin-2-one).

Molecular Properties

Compound Name2-chloro-1,4-dimethylbenzene;bis(2-chloro-4-methylbenzonitrile);1,4-diethyl-2-(trifluoromethyl)benzene;1,4-di(propan-2-yl)pyrrolidin-2-one;ethane;2-ethyl-4-fluoro-1-methylbenzene;1-ethyl-2,4,5-trifluorobenzene;bis((4S)-4-methyl-1-propan-2-ylpyrrolidin-2-one)
PubChem CID143629396
Molecular FormulaC80H107Cl3F7N5O3
Molecular Weight1426.11 g/mol
Exact Mass1423.73
IUPAC Name2-chloro-1,4-dimethylbenzene;bis(2-chloro-4-methylbenzonitrile);1,4-diethyl-2-(trifluoromethyl)benzene;1,4-di(propan-2-yl)pyrrolidin-2-one;ethane;2-ethyl-4-fluoro-1-methylbenzene;1-ethyl-2,4,5-trifluorobenzene;bis((4S)-4-methyl-1-propan-2-ylpyrrolidin-2-one)
SMILESCC.CC(C)C1CC(=O)N(C(C)C)C1.CC(C)N1C[C@@H](C)CC1=O.CC(C)N1C[C@@H](C)CC1=O.CCc1cc(F)c(F)cc1F.CCc1cc(F)ccc1C.CCc1ccc(CC)c(C(F)(F)F)c1.Cc1ccc(C#N)c(Cl)c1.Cc1ccc(C#N)c(Cl)c1.Cc1ccc(C)c(Cl)c1
InChIInChI=1S/C11H13F3.C10H19NO.C9H11F.2C8H6ClN.C8H9Cl.C8H7F3.2C8H15NO.C2H6/c1-3-8-5-6-9(4-2)10(7-8)11(12,13)14;1-7(2)9-5-10(12)11(6-9)8(3)4;1-3-8-6-9(10)5-4-7(8)2;2*1-6-2-3-7(5-10)8(9)4-6;1-6-3-4-7(2)8(9)5-6;1-2-5-3-7(10)8(11)4-6(5)9;2*1-6(2)9-5-7(3)4-8(9)10;1-2/h5-7H,3-4H2,1-2H3;7-9H,5-6H2,1-4H3;4-6H,3H2,1-2H3;2*2-4H,1H3;3-5H,1-2H3;3-4H,2H2,1H3;2*6-7H,4-5H2,1-3H3;1-2H3/t;;;;;;;2*7-;/m.......00./s1
InChIKeyHICRPXXAXKXIOP-QOKGFTTHSA-N
XLogP22.64
TPSA108.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001426.11
LogP ≤ 522.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-chloro-1,4-dimethylbenzene;bis(2-chloro-4-methylbenzonitrile);1,4-diethyl-2-(trifluoromethyl)benzene;1,4-di(propan-2-yl)pyrrolidin-2-one;ethane;2-ethyl-4-fluoro-1-methylbenzene;1-ethyl-2,4,5-trifluorobenzene;bis((4S)-4-methyl-1-propan-2-ylpyrrolidin-2-one) with MolForge

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Related Compounds

4-butan-2-yl-1-methylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2,4,5-trifluorobenzene
CID 143629429
3-butan-2-yl-1-methylpyrrolidine;2-chloro-4-methylbenzonitrile;2,2-dimethylpropanal;2-ethyl-4-fluoro-1-methylbenzene
CID 143704594
4-butan-2-yl-1-pentan-3-ylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene
CID 143629419
2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;2-ethylbutyl formate;2-ethyl-1,4-difluorobenzene
CID 143704363
2-chloro-4-methylbenzonitrile;cyclopentyl-[(3S)-3-methylpyrrolidin-1-yl]methanone;1-ethyl-2,4-difluorobenzene
CID 143704228
2-chloro-4-methylbenzonitrile;2-ethyl-4-fluoro-1-methylbenzene;[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 143704109
2-chloro-4-methylbenzonitrile;1-ethyl-2-(trifluoromethyl)benzene;2-hydroxy-2-methyl-1-(3-methylpyrrolidin-1-yl)butan-1-one
CID 143704534
2-chloro-4-methylbenzonitrile;2-ethyl-1,4-difluorobenzene;(4-fluoro-3-methoxyphenyl)-[(3S)-3-methylpyrrolidin-1-yl]methanone
CID 143704354
1-chloro-2-ethyl-4-fluorobenzene;2-chloro-4-methylbenzonitrile;2-hydroxy-1-(3-methylpyrrolidin-1-yl)-2-phenylpropan-1-one
CID 143704660
4-butan-2-yl-1-ethylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene
CID 143629428
4-butan-2-yl-1-ethylpyrrolidin-2-one;1-chloro-3-ethyl-2-fluorobenzene;2-chloro-4-methylbenzonitrile
CID 143629437
2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;1-ethyl-2-fluorobenzene
CID 143480728

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,4-dimethylbenzene;bis(2-chloro-4-methylbenzonitrile);1,4-diethyl-2-(trifluoromethyl)benzene;1,4-di(propan-2-yl)pyrrolidin-2-one;ethane;2-ethyl-4-fluoro-1-methylbenzene;1-ethyl-2,4,5-trifluorobenzene;bis((4S)-4-methyl-1-propan-2-ylpyrrolidin-2-one)?
The IUPAC name of 2-chloro-1,4-dimethylbenzene;bis(2-chloro-4-methylbenzonitrile);1,4-diethyl-2-(trifluoromethyl)benzene;1,4-di(propan-2-yl)pyrrolidin-2-one;ethane;2-ethyl-4-fluoro-1-methylbenzene;1-ethyl-2,4,5-trifluorobenzene;bis((4S)-4-methyl-1-propan-2-ylpyrrolidin-2-one) (CID 143629396) is 2-chloro-1,4-dimethylbenzene;bis(2-chloro-4-methylbenzonitrile);1,4-diethyl-2-(trifluoromethyl)benzene;1,4-di(propan-2-yl)pyrrolidin-2-one;ethane;2-ethyl-4-fluoro-1-methylbenzene;1-ethyl-2,4,5-trifluorobenzene;bis((4S)-4-methyl-1-propan-2-ylpyrrolidin-2-one).
What is the SMILES notation for 2-chloro-1,4-dimethylbenzene;bis(2-chloro-4-methylbenzonitrile);1,4-diethyl-2-(trifluoromethyl)benzene;1,4-di(propan-2-yl)pyrrolidin-2-one;ethane;2-ethyl-4-fluoro-1-methylbenzene;1-ethyl-2,4,5-trifluorobenzene;bis((4S)-4-methyl-1-propan-2-ylpyrrolidin-2-one)?
The canonical SMILES for 2-chloro-1,4-dimethylbenzene;bis(2-chloro-4-methylbenzonitrile);1,4-diethyl-2-(trifluoromethyl)benzene;1,4-di(propan-2-yl)pyrrolidin-2-one;ethane;2-ethyl-4-fluoro-1-methylbenzene;1-ethyl-2,4,5-trifluorobenzene;bis((4S)-4-methyl-1-propan-2-ylpyrrolidin-2-one) is CC.CC(C)C1CC(=O)N(C(C)C)C1.CC(C)N1C[C@@H](C)CC1=O.CC(C)N1C[C@@H](C)CC1=O.CCc1cc(F)c(F)cc1F.CCc1cc(F)ccc1C.CCc1ccc(CC)c(C(F)(F)F)c1.Cc1ccc(C#N)c(Cl)c1.Cc1ccc(C#N)c(Cl)c1.Cc1ccc(C)c(Cl)c1.
What is the InChIKey of 2-chloro-1,4-dimethylbenzene;bis(2-chloro-4-methylbenzonitrile);1,4-diethyl-2-(trifluoromethyl)benzene;1,4-di(propan-2-yl)pyrrolidin-2-one;ethane;2-ethyl-4-fluoro-1-methylbenzene;1-ethyl-2,4,5-trifluorobenzene;bis((4S)-4-methyl-1-propan-2-ylpyrrolidin-2-one)?
The InChIKey is HICRPXXAXKXIOP-QOKGFTTHSA-N. The full InChI is InChI=1S/C11H13F3.C10H19NO.C9H11F.2C8H6ClN.C8H9Cl.C8H7F3.2C8H15NO.C2H6/c1-3-8-5-6-9(4-2)10(7-8)11(12,13)14;1-7(2)9-5-10(12)11(6-9)8(3)4;1-3-8-6-9(10)5-4-7(8)2;2*1-6-2-3-7(5-10)8(9)4-6;1-6-3-4-7(2)8(9)5-6;1-2-5-3-7(10)8(11)4-6(5)9;2*1-6(2)9-5-7(3)4-8(9)10;1-2/h5-7H,3-4H2,1-2H3;7-9H,5-6H2,1-4H3;4-6H,3H2,1-2H3;2*2-4H,1H3;3-5H,1-2H3;3-4H,2H2,1H3;2*6-7H,4-5H2,1-3H3;1-2H3/t;;;;;;;2*7-;/m.......00./s1.
What are the key properties of 2-chloro-1,4-dimethylbenzene;bis(2-chloro-4-methylbenzonitrile);1,4-diethyl-2-(trifluoromethyl)benzene;1,4-di(propan-2-yl)pyrrolidin-2-one;ethane;2-ethyl-4-fluoro-1-methylbenzene;1-ethyl-2,4,5-trifluorobenzene;bis((4S)-4-methyl-1-propan-2-ylpyrrolidin-2-one)?
2-chloro-1,4-dimethylbenzene;bis(2-chloro-4-methylbenzonitrile);1,4-diethyl-2-(trifluoromethyl)benzene;1,4-di(propan-2-yl)pyrrolidin-2-one;ethane;2-ethyl-4-fluoro-1-methylbenzene;1-ethyl-2,4,5-trifluorobenzene;bis((4S)-4-methyl-1-propan-2-ylpyrrolidin-2-one) has a molecular weight of 1426.11 g/mol, XLogP of 22.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,4-dimethylbenzene;bis(2-chloro-4-methylbenzonitrile);1,4-diethyl-2-(trifluoromethyl)benzene;1,4-di(propan-2-yl)pyrrolidin-2-one;ethane;2-ethyl-4-fluoro-1-methylbenzene;1-ethyl-2,4,5-trifluorobenzene;bis((4S)-4-methyl-1-propan-2-ylpyrrolidin-2-one) is sourced from PubChem (CID 143629396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).