2-chloro-4-methylbenzonitrile;1-ethyl-2-(trifluoromethyl)benzene;2-hydroxy-2-methyl-1-(3-methylpyrrolidin-1-yl)butan-1-one

C27H34ClF3N2O2 — CID 143704534

IUPAC2-chloro-4-methylbenzonitrile;1-ethyl-2-(trifluoromethyl)benzene;2-hydroxy-2-methyl-1-(3-methylpyrrolidin-1-yl)butan-1-one
SMILESCCC(C)(O)C(=O)N1CCC(C)C1.CCc1ccccc1C(F)(F)F.Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C10H19NO2.C9H9F3.C8H6ClN/c1-4-10(3,13)9(12)11-6-5-8(2)7-11;1-2-7-5-3-4-6-8(7)9(10,11)12;1-6-2-3-7(5-10)8(9)4-6/h8,13H,4-7H2,1-3H3;3-6H,2H2,1H3;2-4H,1H3
InChIKeyWTQRUECLHLYOCU-UHFFFAOYSA-N
MW511.03 g/mol
LogP6.80
Rot. Bonds3

About 2-chloro-4-methylbenzonitrile;1-ethyl-2-(trifluoromethyl)benzene;2-hydroxy-2-methyl-1-(3-methylpyrrolidin-1-yl)butan-1-one

2-chloro-4-methylbenzonitrile;1-ethyl-2-(trifluoromethyl)benzene;2-hydroxy-2-methyl-1-(3-methylpyrrolidin-1-yl)butan-1-one (PubChem CID 143704534) has the molecular formula C27H34ClF3N2O2 and a molecular weight of 511.03 g/mol. Its IUPAC name is 2-chloro-4-methylbenzonitrile;1-ethyl-2-(trifluoromethyl)benzene;2-hydroxy-2-methyl-1-(3-methylpyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-chloro-4-methylbenzonitrile;1-ethyl-2-(trifluoromethyl)benzene;2-hydroxy-2-methyl-1-(3-methylpyrrolidin-1-yl)butan-1-one
PubChem CID143704534
Molecular FormulaC27H34ClF3N2O2
Molecular Weight511.03 g/mol
Exact Mass510.23
IUPAC Name2-chloro-4-methylbenzonitrile;1-ethyl-2-(trifluoromethyl)benzene;2-hydroxy-2-methyl-1-(3-methylpyrrolidin-1-yl)butan-1-one
SMILESCCC(C)(O)C(=O)N1CCC(C)C1.CCc1ccccc1C(F)(F)F.Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C10H19NO2.C9H9F3.C8H6ClN/c1-4-10(3,13)9(12)11-6-5-8(2)7-11;1-2-7-5-3-4-6-8(7)9(10,11)12;1-6-2-3-7(5-10)8(9)4-6/h8,13H,4-7H2,1-3H3;3-6H,2H2,1H3;2-4H,1H3
InChIKeyWTQRUECLHLYOCU-UHFFFAOYSA-N
XLogP6.80
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.03
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-fluorobenzene;4-methyl-1-(3-methylpyrrolidin-1-yl)pentan-1-one
CID 143704625
2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;1-ethyl-2-fluorobenzene
CID 143480728
2-chloro-4-methylbenzonitrile;1-(3,3-difluoro-3-methylphosphanylpropyl)pyrrolidin-3-amine;ethane;1-ethyl-2-(trifluoromethyl)benzene
CID 143480697
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;cyclopentyl-[(3S)-3-methylpyrrolidin-1-yl]methanone;1-ethyl-2,4-difluorobenzene
CID 143704228
2-chloro-4-methylbenzonitrile;ethylcyclohexane;2-hydroxy-1-(3-methylpyrrolidin-1-yl)propan-1-one
CID 143704651
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;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-[[(3S)-1-(3-cyanobenzoyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 143704582
2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene;3,5-difluorobenzaldehyde;(3S)-1,3-dimethylpyrrolidine
CID 143704139

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylbenzonitrile;1-ethyl-2-(trifluoromethyl)benzene;2-hydroxy-2-methyl-1-(3-methylpyrrolidin-1-yl)butan-1-one?
The IUPAC name of 2-chloro-4-methylbenzonitrile;1-ethyl-2-(trifluoromethyl)benzene;2-hydroxy-2-methyl-1-(3-methylpyrrolidin-1-yl)butan-1-one (CID 143704534) is 2-chloro-4-methylbenzonitrile;1-ethyl-2-(trifluoromethyl)benzene;2-hydroxy-2-methyl-1-(3-methylpyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for 2-chloro-4-methylbenzonitrile;1-ethyl-2-(trifluoromethyl)benzene;2-hydroxy-2-methyl-1-(3-methylpyrrolidin-1-yl)butan-1-one?
The canonical SMILES for 2-chloro-4-methylbenzonitrile;1-ethyl-2-(trifluoromethyl)benzene;2-hydroxy-2-methyl-1-(3-methylpyrrolidin-1-yl)butan-1-one is CCC(C)(O)C(=O)N1CCC(C)C1.CCc1ccccc1C(F)(F)F.Cc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methylbenzonitrile;1-ethyl-2-(trifluoromethyl)benzene;2-hydroxy-2-methyl-1-(3-methylpyrrolidin-1-yl)butan-1-one?
The InChIKey is WTQRUECLHLYOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2.C9H9F3.C8H6ClN/c1-4-10(3,13)9(12)11-6-5-8(2)7-11;1-2-7-5-3-4-6-8(7)9(10,11)12;1-6-2-3-7(5-10)8(9)4-6/h8,13H,4-7H2,1-3H3;3-6H,2H2,1H3;2-4H,1H3.
What are the key properties of 2-chloro-4-methylbenzonitrile;1-ethyl-2-(trifluoromethyl)benzene;2-hydroxy-2-methyl-1-(3-methylpyrrolidin-1-yl)butan-1-one?
2-chloro-4-methylbenzonitrile;1-ethyl-2-(trifluoromethyl)benzene;2-hydroxy-2-methyl-1-(3-methylpyrrolidin-1-yl)butan-1-one has a molecular weight of 511.03 g/mol, XLogP of 6.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylbenzonitrile;1-ethyl-2-(trifluoromethyl)benzene;2-hydroxy-2-methyl-1-(3-methylpyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 143704534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).