2-chloro-4-methylbenzonitrile;cyclopentyl-[(3S)-3-methylpyrrolidin-1-yl]methanone;1-ethyl-2,4-difluorobenzene

C27H33ClF2N2O — CID 143704228

IUPAC2-chloro-4-methylbenzonitrile;cyclopentyl-[(3S)-3-methylpyrrolidin-1-yl]methanone;1-ethyl-2,4-difluorobenzene
SMILESCCc1ccc(F)cc1F.C[C@H]1CCN(C(=O)C2CCCC2)C1.Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C11H19NO.C8H6ClN.C8H8F2/c1-9-6-7-12(8-9)11(13)10-4-2-3-5-10;1-6-2-3-7(5-10)8(9)4-6;1-2-6-3-4-7(9)5-8(6)10/h9-10H,2-8H2,1H3;2-4H,1H3;3-5H,2H2,1H3/t9-;;/m0../s1
InChIKeyACLFPJDQUNRYHY-WWPIYYJJSA-N
MW475.02 g/mol
LogP7.09
Rot. Bonds2

About 2-chloro-4-methylbenzonitrile;cyclopentyl-[(3S)-3-methylpyrrolidin-1-yl]methanone;1-ethyl-2,4-difluorobenzene

2-chloro-4-methylbenzonitrile;cyclopentyl-[(3S)-3-methylpyrrolidin-1-yl]methanone;1-ethyl-2,4-difluorobenzene (PubChem CID 143704228) has the molecular formula C27H33ClF2N2O and a molecular weight of 475.02 g/mol. Its IUPAC name is 2-chloro-4-methylbenzonitrile;cyclopentyl-[(3S)-3-methylpyrrolidin-1-yl]methanone;1-ethyl-2,4-difluorobenzene.

Molecular Properties

Compound Name2-chloro-4-methylbenzonitrile;cyclopentyl-[(3S)-3-methylpyrrolidin-1-yl]methanone;1-ethyl-2,4-difluorobenzene
PubChem CID143704228
Molecular FormulaC27H33ClF2N2O
Molecular Weight475.02 g/mol
Exact Mass474.22
IUPAC Name2-chloro-4-methylbenzonitrile;cyclopentyl-[(3S)-3-methylpyrrolidin-1-yl]methanone;1-ethyl-2,4-difluorobenzene
SMILESCCc1ccc(F)cc1F.C[C@H]1CCN(C(=O)C2CCCC2)C1.Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C11H19NO.C8H6ClN.C8H8F2/c1-9-6-7-12(8-9)11(13)10-4-2-3-5-10;1-6-2-3-7(5-10)8(9)4-6;1-2-6-3-4-7(9)5-8(6)10/h9-10H,2-8H2,1H3;2-4H,1H3;3-5H,2H2,1H3/t9-;;/m0../s1
InChIKeyACLFPJDQUNRYHY-WWPIYYJJSA-N
XLogP7.09
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.02
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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;1-ethyl-2-fluorobenzene;4-methyl-1-(3-methylpyrrolidin-1-yl)pentan-1-one
CID 143704625
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;2-ethyl-1,4-difluorobenzene;(3-methylpyrrolidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 143704459
2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;1-ethyl-2-fluorobenzene
CID 143480728
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;ethylcyclohexane;2-hydroxy-1-(3-methylpyrrolidin-1-yl)propan-1-one
CID 143704651
2-chloro-4-[[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 71091653
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;1,3-dimethylpyrrolidine;2-ethylbutyl formate;2-ethyl-1,4-difluorobenzene
CID 143704363
2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene;3,5-difluorobenzaldehyde;(3S)-1,3-dimethylpyrrolidine
CID 143704139
4-[[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]-2-iodobenzonitrile
CID 71091645

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylbenzonitrile;cyclopentyl-[(3S)-3-methylpyrrolidin-1-yl]methanone;1-ethyl-2,4-difluorobenzene?
The IUPAC name of 2-chloro-4-methylbenzonitrile;cyclopentyl-[(3S)-3-methylpyrrolidin-1-yl]methanone;1-ethyl-2,4-difluorobenzene (CID 143704228) is 2-chloro-4-methylbenzonitrile;cyclopentyl-[(3S)-3-methylpyrrolidin-1-yl]methanone;1-ethyl-2,4-difluorobenzene.
What is the SMILES notation for 2-chloro-4-methylbenzonitrile;cyclopentyl-[(3S)-3-methylpyrrolidin-1-yl]methanone;1-ethyl-2,4-difluorobenzene?
The canonical SMILES for 2-chloro-4-methylbenzonitrile;cyclopentyl-[(3S)-3-methylpyrrolidin-1-yl]methanone;1-ethyl-2,4-difluorobenzene is CCc1ccc(F)cc1F.C[C@H]1CCN(C(=O)C2CCCC2)C1.Cc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methylbenzonitrile;cyclopentyl-[(3S)-3-methylpyrrolidin-1-yl]methanone;1-ethyl-2,4-difluorobenzene?
The InChIKey is ACLFPJDQUNRYHY-WWPIYYJJSA-N. The full InChI is InChI=1S/C11H19NO.C8H6ClN.C8H8F2/c1-9-6-7-12(8-9)11(13)10-4-2-3-5-10;1-6-2-3-7(5-10)8(9)4-6;1-2-6-3-4-7(9)5-8(6)10/h9-10H,2-8H2,1H3;2-4H,1H3;3-5H,2H2,1H3/t9-;;/m0../s1.
What are the key properties of 2-chloro-4-methylbenzonitrile;cyclopentyl-[(3S)-3-methylpyrrolidin-1-yl]methanone;1-ethyl-2,4-difluorobenzene?
2-chloro-4-methylbenzonitrile;cyclopentyl-[(3S)-3-methylpyrrolidin-1-yl]methanone;1-ethyl-2,4-difluorobenzene has a molecular weight of 475.02 g/mol, XLogP of 7.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylbenzonitrile;cyclopentyl-[(3S)-3-methylpyrrolidin-1-yl]methanone;1-ethyl-2,4-difluorobenzene is sourced from PubChem (CID 143704228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).