3-butan-2-yl-1-methylpyrrolidine;2-chloro-4-methylbenzonitrile;2,2-dimethylpropanal;2-ethyl-4-fluoro-1-methylbenzene

C31H46ClFN2O — CID 143704594

IUPAC3-butan-2-yl-1-methylpyrrolidine;2-chloro-4-methylbenzonitrile;2,2-dimethylpropanal;2-ethyl-4-fluoro-1-methylbenzene
SMILESCC(C)(C)C=O.CCC(C)C1CCN(C)C1.CCc1cc(F)ccc1C.Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C9H11F.C9H19N.C8H6ClN.C5H10O/c1-3-8-6-9(10)5-4-7(8)2;1-4-8(2)9-5-6-10(3)7-9;1-6-2-3-7(5-10)8(9)4-6;1-5(2,3)4-6/h4-6H,3H2,1-2H3;8-9H,4-7H2,1-3H3;2-4H,1H3;4H,1-3H3
InChIKeyGXFXSHNRFMSQNK-UHFFFAOYSA-N
MW517.17 g/mol
LogP8.43
Rot. Bonds3

About 3-butan-2-yl-1-methylpyrrolidine;2-chloro-4-methylbenzonitrile;2,2-dimethylpropanal;2-ethyl-4-fluoro-1-methylbenzene

3-butan-2-yl-1-methylpyrrolidine;2-chloro-4-methylbenzonitrile;2,2-dimethylpropanal;2-ethyl-4-fluoro-1-methylbenzene (PubChem CID 143704594) has the molecular formula C31H46ClFN2O and a molecular weight of 517.17 g/mol. Its IUPAC name is 3-butan-2-yl-1-methylpyrrolidine;2-chloro-4-methylbenzonitrile;2,2-dimethylpropanal;2-ethyl-4-fluoro-1-methylbenzene.

Molecular Properties

Compound Name3-butan-2-yl-1-methylpyrrolidine;2-chloro-4-methylbenzonitrile;2,2-dimethylpropanal;2-ethyl-4-fluoro-1-methylbenzene
PubChem CID143704594
Molecular FormulaC31H46ClFN2O
Molecular Weight517.17 g/mol
Exact Mass516.33
IUPAC Name3-butan-2-yl-1-methylpyrrolidine;2-chloro-4-methylbenzonitrile;2,2-dimethylpropanal;2-ethyl-4-fluoro-1-methylbenzene
SMILESCC(C)(C)C=O.CCC(C)C1CCN(C)C1.CCc1cc(F)ccc1C.Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C9H11F.C9H19N.C8H6ClN.C5H10O/c1-3-8-6-9(10)5-4-7(8)2;1-4-8(2)9-5-6-10(3)7-9;1-6-2-3-7(5-10)8(9)4-6;1-5(2,3)4-6/h4-6H,3H2,1-2H3;8-9H,4-7H2,1-3H3;2-4H,1H3;4H,1-3H3
InChIKeyGXFXSHNRFMSQNK-UHFFFAOYSA-N
XLogP8.43
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.17
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;2-ethylbutyl formate;2-ethyl-1,4-difluorobenzene
CID 143704363
2-chloro-4-methylbenzonitrile;cyclohexanecarbaldehyde;1-ethyl-2-methylbenzene;1-methyl-3-propan-2-ylpyrrolidine
CID 143704319
4-butan-2-yl-1-methylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2,4,5-trifluorobenzene
CID 143629429
2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;1-ethyl-2-fluorobenzene
CID 143480728
2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene;3,5-difluorobenzaldehyde;(3S)-1,3-dimethylpyrrolidine
CID 143704139
4-butan-2-yl-1-pentan-3-ylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene
CID 143629419
2-chloro-4-methylbenzonitrile;2-ethyl-4-fluoro-1-methylbenzene;[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 143704109
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;1-chloro-3-ethyl-2-fluorobenzene;2-chloro-4-methylbenzonitrile
CID 143629437
4-butan-2-yl-1-(2-methoxyethyl)pyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene
CID 143629318
2-chloro-4-[(5-fluoro-2-methylphenyl)methyl-[1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 68802608
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

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-methylpyrrolidine;2-chloro-4-methylbenzonitrile;2,2-dimethylpropanal;2-ethyl-4-fluoro-1-methylbenzene?
The IUPAC name of 3-butan-2-yl-1-methylpyrrolidine;2-chloro-4-methylbenzonitrile;2,2-dimethylpropanal;2-ethyl-4-fluoro-1-methylbenzene (CID 143704594) is 3-butan-2-yl-1-methylpyrrolidine;2-chloro-4-methylbenzonitrile;2,2-dimethylpropanal;2-ethyl-4-fluoro-1-methylbenzene.
What is the SMILES notation for 3-butan-2-yl-1-methylpyrrolidine;2-chloro-4-methylbenzonitrile;2,2-dimethylpropanal;2-ethyl-4-fluoro-1-methylbenzene?
The canonical SMILES for 3-butan-2-yl-1-methylpyrrolidine;2-chloro-4-methylbenzonitrile;2,2-dimethylpropanal;2-ethyl-4-fluoro-1-methylbenzene is CC(C)(C)C=O.CCC(C)C1CCN(C)C1.CCc1cc(F)ccc1C.Cc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 3-butan-2-yl-1-methylpyrrolidine;2-chloro-4-methylbenzonitrile;2,2-dimethylpropanal;2-ethyl-4-fluoro-1-methylbenzene?
The InChIKey is GXFXSHNRFMSQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F.C9H19N.C8H6ClN.C5H10O/c1-3-8-6-9(10)5-4-7(8)2;1-4-8(2)9-5-6-10(3)7-9;1-6-2-3-7(5-10)8(9)4-6;1-5(2,3)4-6/h4-6H,3H2,1-2H3;8-9H,4-7H2,1-3H3;2-4H,1H3;4H,1-3H3.
What are the key properties of 3-butan-2-yl-1-methylpyrrolidine;2-chloro-4-methylbenzonitrile;2,2-dimethylpropanal;2-ethyl-4-fluoro-1-methylbenzene?
3-butan-2-yl-1-methylpyrrolidine;2-chloro-4-methylbenzonitrile;2,2-dimethylpropanal;2-ethyl-4-fluoro-1-methylbenzene has a molecular weight of 517.17 g/mol, XLogP of 8.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-methylpyrrolidine;2-chloro-4-methylbenzonitrile;2,2-dimethylpropanal;2-ethyl-4-fluoro-1-methylbenzene is sourced from PubChem (CID 143704594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).