1-chloro-2-ethyl-4-fluorobenzene;2-chloro-4-methylbenzonitrile;2-hydroxy-1-(3-methylpyrrolidin-1-yl)-2-phenylpropan-1-one

C30H33Cl2FN2O2 — CID 143704660

IUPAC1-chloro-2-ethyl-4-fluorobenzene;2-chloro-4-methylbenzonitrile;2-hydroxy-1-(3-methylpyrrolidin-1-yl)-2-phenylpropan-1-one
SMILESCC1CCN(C(=O)C(C)(O)c2ccccc2)C1.CCc1cc(F)ccc1Cl.Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H19NO2.C8H8ClF.C8H6ClN/c1-11-8-9-15(10-11)13(16)14(2,17)12-6-4-3-5-7-12;1-2-6-5-7(10)3-4-8(6)9;1-6-2-3-7(5-10)8(9)4-6/h3-7,11,17H,8-10H2,1-2H3;3-5H,2H2,1H3;2-4H,1H3
InChIKeyOUSCNGDZMKRVMR-UHFFFAOYSA-N
MW543.51 g/mol
LogP7.32
Rot. Bonds3

About 1-chloro-2-ethyl-4-fluorobenzene;2-chloro-4-methylbenzonitrile;2-hydroxy-1-(3-methylpyrrolidin-1-yl)-2-phenylpropan-1-one

1-chloro-2-ethyl-4-fluorobenzene;2-chloro-4-methylbenzonitrile;2-hydroxy-1-(3-methylpyrrolidin-1-yl)-2-phenylpropan-1-one (PubChem CID 143704660) has the molecular formula C30H33Cl2FN2O2 and a molecular weight of 543.51 g/mol. Its IUPAC name is 1-chloro-2-ethyl-4-fluorobenzene;2-chloro-4-methylbenzonitrile;2-hydroxy-1-(3-methylpyrrolidin-1-yl)-2-phenylpropan-1-one.

Molecular Properties

Compound Name1-chloro-2-ethyl-4-fluorobenzene;2-chloro-4-methylbenzonitrile;2-hydroxy-1-(3-methylpyrrolidin-1-yl)-2-phenylpropan-1-one
PubChem CID143704660
Molecular FormulaC30H33Cl2FN2O2
Molecular Weight543.51 g/mol
Exact Mass542.19
IUPAC Name1-chloro-2-ethyl-4-fluorobenzene;2-chloro-4-methylbenzonitrile;2-hydroxy-1-(3-methylpyrrolidin-1-yl)-2-phenylpropan-1-one
SMILESCC1CCN(C(=O)C(C)(O)c2ccccc2)C1.CCc1cc(F)ccc1Cl.Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H19NO2.C8H8ClF.C8H6ClN/c1-11-8-9-15(10-11)13(16)14(2,17)12-6-4-3-5-7-12;1-2-6-5-7(10)3-4-8(6)9;1-6-2-3-7(5-10)8(9)4-6/h3-7,11,17H,8-10H2,1-2H3;3-5H,2H2,1H3;2-4H,1H3
InChIKeyOUSCNGDZMKRVMR-UHFFFAOYSA-N
XLogP7.32
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.51
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
2-chloro-4-methylbenzonitrile;cyclopentyl-[(3S)-3-methylpyrrolidin-1-yl]methanone;1-ethyl-2,4-difluorobenzene
CID 143704228
2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;1-ethyl-2-fluorobenzene
CID 143480728
2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene;4-methyl-1-(3-methylpyrrolidin-1-yl)pentan-1-one
CID 143704625
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;2-ethyl-1,4-difluorobenzene;(3-methylpyrrolidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 143704459
2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene;3,5-difluorobenzaldehyde;(3S)-1,3-dimethylpyrrolidine
CID 143704139
2-chloro-4-[(2-chloro-5-fluorophenyl)methyl-[(3S)-1-(2-hydroxy-2-methylbutanoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 143704314
2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;2-ethylbutyl formate;2-ethyl-1,4-difluorobenzene
CID 143704363
2-chloro-4-methylbenzonitrile;ethylcyclohexane;2-hydroxy-1-(3-methylpyrrolidin-1-yl)propan-1-one
CID 143704651
3-butan-2-yl-1-methylpyrrolidine;2-chloro-4-methylbenzonitrile;2,2-dimethylpropanal;2-ethyl-4-fluoro-1-methylbenzene
CID 143704594

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-ethyl-4-fluorobenzene;2-chloro-4-methylbenzonitrile;2-hydroxy-1-(3-methylpyrrolidin-1-yl)-2-phenylpropan-1-one?
The IUPAC name of 1-chloro-2-ethyl-4-fluorobenzene;2-chloro-4-methylbenzonitrile;2-hydroxy-1-(3-methylpyrrolidin-1-yl)-2-phenylpropan-1-one (CID 143704660) is 1-chloro-2-ethyl-4-fluorobenzene;2-chloro-4-methylbenzonitrile;2-hydroxy-1-(3-methylpyrrolidin-1-yl)-2-phenylpropan-1-one.
What is the SMILES notation for 1-chloro-2-ethyl-4-fluorobenzene;2-chloro-4-methylbenzonitrile;2-hydroxy-1-(3-methylpyrrolidin-1-yl)-2-phenylpropan-1-one?
The canonical SMILES for 1-chloro-2-ethyl-4-fluorobenzene;2-chloro-4-methylbenzonitrile;2-hydroxy-1-(3-methylpyrrolidin-1-yl)-2-phenylpropan-1-one is CC1CCN(C(=O)C(C)(O)c2ccccc2)C1.CCc1cc(F)ccc1Cl.Cc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 1-chloro-2-ethyl-4-fluorobenzene;2-chloro-4-methylbenzonitrile;2-hydroxy-1-(3-methylpyrrolidin-1-yl)-2-phenylpropan-1-one?
The InChIKey is OUSCNGDZMKRVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2.C8H8ClF.C8H6ClN/c1-11-8-9-15(10-11)13(16)14(2,17)12-6-4-3-5-7-12;1-2-6-5-7(10)3-4-8(6)9;1-6-2-3-7(5-10)8(9)4-6/h3-7,11,17H,8-10H2,1-2H3;3-5H,2H2,1H3;2-4H,1H3.
What are the key properties of 1-chloro-2-ethyl-4-fluorobenzene;2-chloro-4-methylbenzonitrile;2-hydroxy-1-(3-methylpyrrolidin-1-yl)-2-phenylpropan-1-one?
1-chloro-2-ethyl-4-fluorobenzene;2-chloro-4-methylbenzonitrile;2-hydroxy-1-(3-methylpyrrolidin-1-yl)-2-phenylpropan-1-one has a molecular weight of 543.51 g/mol, XLogP of 7.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-ethyl-4-fluorobenzene;2-chloro-4-methylbenzonitrile;2-hydroxy-1-(3-methylpyrrolidin-1-yl)-2-phenylpropan-1-one is sourced from PubChem (CID 143704660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).