4-butan-2-yl-1-(2-methoxyethyl)pyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene

C27H36ClFN2O2 — CID 143629318

IUPAC4-butan-2-yl-1-(2-methoxyethyl)pyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene
SMILESCCC(C)C1CC(=O)N(CCOC)C1.CCc1ccccc1F.Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C11H21NO2.C8H6ClN.C8H9F/c1-4-9(2)10-7-11(13)12(8-10)5-6-14-3;1-6-2-3-7(5-10)8(9)4-6;1-2-7-5-3-4-6-8(7)9/h9-10H,4-8H2,1-3H3;2-4H,1H3;3-6H,2H2,1H3
InChIKeyDTXUNLPDTVKBJG-UHFFFAOYSA-N
MW475.05 g/mol
LogP6.44
Rot. Bonds6

About 4-butan-2-yl-1-(2-methoxyethyl)pyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene

4-butan-2-yl-1-(2-methoxyethyl)pyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene (PubChem CID 143629318) has the molecular formula C27H36ClFN2O2 and a molecular weight of 475.05 g/mol. Its IUPAC name is 4-butan-2-yl-1-(2-methoxyethyl)pyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene.

Molecular Properties

Compound Name4-butan-2-yl-1-(2-methoxyethyl)pyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene
PubChem CID143629318
Molecular FormulaC27H36ClFN2O2
Molecular Weight475.05 g/mol
Exact Mass474.24
IUPAC Name4-butan-2-yl-1-(2-methoxyethyl)pyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene
SMILESCCC(C)C1CC(=O)N(CCOC)C1.CCc1ccccc1F.Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C11H21NO2.C8H6ClN.C8H9F/c1-4-9(2)10-7-11(13)12(8-10)5-6-14-3;1-6-2-3-7(5-10)8(9)4-6;1-2-7-5-3-4-6-8(7)9/h9-10H,4-8H2,1-3H3;2-4H,1H3;3-6H,2H2,1H3
InChIKeyDTXUNLPDTVKBJG-UHFFFAOYSA-N
XLogP6.44
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.05
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-butan-2-yl-1-ethylpyrrolidin-2-one;1-chloro-3-ethyl-2-fluorobenzene;2-chloro-4-methylbenzonitrile
CID 143629437
4-butan-2-yl-1-methylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2,4,5-trifluorobenzene
CID 143629429
4-butan-2-yl-1-ethylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene
CID 143629428
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;1-ethyl-2-fluorobenzene
CID 143480728
2-chloro-4-[(2,5-difluorophenyl)methyl-[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]amino]benzonitrile
CID 59516296
2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene;4-methyl-1-(3-methylpyrrolidin-1-yl)pentan-1-one
CID 143704625
2-[[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]benzonitrile
CID 91768193
3-butan-2-yl-1-methylpyrrolidine;2-chloro-4-methylbenzonitrile;2,2-dimethylpropanal;2-ethyl-4-fluoro-1-methylbenzene
CID 143704594
2-chloro-4-methylbenzonitrile;cyclohexanecarbaldehyde;1-ethyl-2-methylbenzene;1-methyl-3-propan-2-ylpyrrolidine
CID 143704319
2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile
CID 59516208
2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;2-ethylbutyl formate;2-ethyl-1,4-difluorobenzene
CID 143704363

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-1-(2-methoxyethyl)pyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene?
The IUPAC name of 4-butan-2-yl-1-(2-methoxyethyl)pyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene (CID 143629318) is 4-butan-2-yl-1-(2-methoxyethyl)pyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene.
What is the SMILES notation for 4-butan-2-yl-1-(2-methoxyethyl)pyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene?
The canonical SMILES for 4-butan-2-yl-1-(2-methoxyethyl)pyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene is CCC(C)C1CC(=O)N(CCOC)C1.CCc1ccccc1F.Cc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 4-butan-2-yl-1-(2-methoxyethyl)pyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene?
The InChIKey is DTXUNLPDTVKBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2.C8H6ClN.C8H9F/c1-4-9(2)10-7-11(13)12(8-10)5-6-14-3;1-6-2-3-7(5-10)8(9)4-6;1-2-7-5-3-4-6-8(7)9/h9-10H,4-8H2,1-3H3;2-4H,1H3;3-6H,2H2,1H3.
What are the key properties of 4-butan-2-yl-1-(2-methoxyethyl)pyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene?
4-butan-2-yl-1-(2-methoxyethyl)pyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene has a molecular weight of 475.05 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-1-(2-methoxyethyl)pyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene is sourced from PubChem (CID 143629318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).