2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;1-ethyl-2-fluorobenzene

C22H28ClFN2 — CID 143480728

IUPAC2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;1-ethyl-2-fluorobenzene
SMILESCC1CCN(C)C1.CCc1ccccc1F.Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C8H6ClN.C8H9F.C6H13N/c1-6-2-3-7(5-10)8(9)4-6;1-2-7-5-3-4-6-8(7)9;1-6-3-4-7(2)5-6/h2-4H,1H3;3-6H,2H2,1H3;6H,3-5H2,1-2H3
InChIKeyVGRRIAFLFJLFSF-UHFFFAOYSA-N
MW374.93 g/mol
LogP5.87
Rot. Bonds1

About 2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;1-ethyl-2-fluorobenzene

2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;1-ethyl-2-fluorobenzene (PubChem CID 143480728) has the molecular formula C22H28ClFN2 and a molecular weight of 374.93 g/mol. Its IUPAC name is 2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;1-ethyl-2-fluorobenzene.

Molecular Properties

Compound Name2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;1-ethyl-2-fluorobenzene
PubChem CID143480728
Molecular FormulaC22H28ClFN2
Molecular Weight374.93 g/mol
Exact Mass374.19
IUPAC Name2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;1-ethyl-2-fluorobenzene
SMILESCC1CCN(C)C1.CCc1ccccc1F.Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C8H6ClN.C8H9F.C6H13N/c1-6-2-3-7(5-10)8(9)4-6;1-2-7-5-3-4-6-8(7)9;1-6-3-4-7(2)5-6/h2-4H,1H3;3-6H,2H2,1H3;6H,3-5H2,1-2H3
InChIKeyVGRRIAFLFJLFSF-UHFFFAOYSA-N
XLogP5.87
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.93
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene;4-methyl-1-(3-methylpyrrolidin-1-yl)pentan-1-one
CID 143704625
2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene;3,5-difluorobenzaldehyde;(3S)-1,3-dimethylpyrrolidine
CID 143704139
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
1-chloro-2-ethyl-4-fluorobenzene;2-chloro-4-methylbenzonitrile;2-hydroxy-1-(3-methylpyrrolidin-1-yl)-2-phenylpropan-1-one
CID 143704660
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;cyclohexanecarbaldehyde;1-ethyl-2-methylbenzene;1-methyl-3-propan-2-ylpyrrolidine
CID 143704319
2-chloro-4-methylbenzonitrile;2-ethyl-1,4-difluorobenzene;(4-fluoro-3-methoxyphenyl)-[(3S)-3-methylpyrrolidin-1-yl]methanone
CID 143704354
4-butan-2-yl-1-(2-methoxyethyl)pyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene
CID 143629318
2-chloro-4-methylbenzonitrile;2-ethyl-1,4-difluorobenzene;(3-methylpyrrolidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 143704459
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;ethylcyclohexane;2-hydroxy-1-(3-methylpyrrolidin-1-yl)propan-1-one
CID 143704651

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;1-ethyl-2-fluorobenzene?
The IUPAC name of 2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;1-ethyl-2-fluorobenzene (CID 143480728) is 2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;1-ethyl-2-fluorobenzene.
What is the SMILES notation for 2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;1-ethyl-2-fluorobenzene?
The canonical SMILES for 2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;1-ethyl-2-fluorobenzene is CC1CCN(C)C1.CCc1ccccc1F.Cc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;1-ethyl-2-fluorobenzene?
The InChIKey is VGRRIAFLFJLFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN.C8H9F.C6H13N/c1-6-2-3-7(5-10)8(9)4-6;1-2-7-5-3-4-6-8(7)9;1-6-3-4-7(2)5-6/h2-4H,1H3;3-6H,2H2,1H3;6H,3-5H2,1-2H3.
What are the key properties of 2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;1-ethyl-2-fluorobenzene?
2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;1-ethyl-2-fluorobenzene has a molecular weight of 374.93 g/mol, XLogP of 5.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;1-ethyl-2-fluorobenzene is sourced from PubChem (CID 143480728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).