2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene;4-methyl-1-(3-methylpyrrolidin-1-yl)pentan-1-one

C27H36ClFN2O — CID 143704625

IUPAC2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene;4-methyl-1-(3-methylpyrrolidin-1-yl)pentan-1-one
SMILESCC(C)CCC(=O)N1CCC(C)C1.CCc1ccccc1F.Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C11H21NO.C8H6ClN.C8H9F/c1-9(2)4-5-11(13)12-7-6-10(3)8-12;1-6-2-3-7(5-10)8(9)4-6;1-2-7-5-3-4-6-8(7)9/h9-10H,4-8H2,1-3H3;2-4H,1H3;3-6H,2H2,1H3
InChIKeyJUQUEBILEZOSDT-UHFFFAOYSA-N
MW459.05 g/mol
LogP7.20
Rot. Bonds4

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

2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene;4-methyl-1-(3-methylpyrrolidin-1-yl)pentan-1-one (PubChem CID 143704625) has the molecular formula C27H36ClFN2O and a molecular weight of 459.05 g/mol. Its IUPAC name is 2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene;4-methyl-1-(3-methylpyrrolidin-1-yl)pentan-1-one.

Molecular Properties

Compound Name2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene;4-methyl-1-(3-methylpyrrolidin-1-yl)pentan-1-one
PubChem CID143704625
Molecular FormulaC27H36ClFN2O
Molecular Weight459.05 g/mol
Exact Mass458.25
IUPAC Name2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene;4-methyl-1-(3-methylpyrrolidin-1-yl)pentan-1-one
SMILESCC(C)CCC(=O)N1CCC(C)C1.CCc1ccccc1F.Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C11H21NO.C8H6ClN.C8H9F/c1-9(2)4-5-11(13)12-7-6-10(3)8-12;1-6-2-3-7(5-10)8(9)4-6;1-2-7-5-3-4-6-8(7)9/h9-10H,4-8H2,1-3H3;2-4H,1H3;3-6H,2H2,1H3
InChIKeyJUQUEBILEZOSDT-UHFFFAOYSA-N
XLogP7.20
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.05
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene;4-methyl-1-(3-methylpyrrolidin-1-yl)pentan-1-one?
The IUPAC name of 2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene;4-methyl-1-(3-methylpyrrolidin-1-yl)pentan-1-one (CID 143704625) is 2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene;4-methyl-1-(3-methylpyrrolidin-1-yl)pentan-1-one.
What is the SMILES notation for 2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene;4-methyl-1-(3-methylpyrrolidin-1-yl)pentan-1-one?
The canonical SMILES for 2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene;4-methyl-1-(3-methylpyrrolidin-1-yl)pentan-1-one is CC(C)CCC(=O)N1CCC(C)C1.CCc1ccccc1F.Cc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene;4-methyl-1-(3-methylpyrrolidin-1-yl)pentan-1-one?
The InChIKey is JUQUEBILEZOSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO.C8H6ClN.C8H9F/c1-9(2)4-5-11(13)12-7-6-10(3)8-12;1-6-2-3-7(5-10)8(9)4-6;1-2-7-5-3-4-6-8(7)9/h9-10H,4-8H2,1-3H3;2-4H,1H3;3-6H,2H2,1H3.
What are the key properties of 2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene;4-methyl-1-(3-methylpyrrolidin-1-yl)pentan-1-one?
2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene;4-methyl-1-(3-methylpyrrolidin-1-yl)pentan-1-one has a molecular weight of 459.05 g/mol, XLogP of 7.20, 4 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-ethyl-2-fluorobenzene;4-methyl-1-(3-methylpyrrolidin-1-yl)pentan-1-one is sourced from PubChem (CID 143704625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).