2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;2-ethylbutyl formate;2-ethyl-1,4-difluorobenzene

C29H41ClF2N2O2 — CID 143704363

IUPAC2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;2-ethylbutyl formate;2-ethyl-1,4-difluorobenzene
SMILESCC1CCN(C)C1.CCC(CC)COC=O.CCc1cc(F)ccc1F.Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C8H6ClN.C8H8F2.C7H14O2.C6H13N/c1-6-2-3-7(5-10)8(9)4-6;1-2-6-5-7(9)3-4-8(6)10;1-3-7(4-2)5-9-6-8;1-6-3-4-7(2)5-6/h2-4H,1H3;3-5H,2H2,1H3;6-7H,3-5H2,1-2H3;6H,3-5H2,1-2H3
InChIKeyQNOLWIBIKGUBKN-UHFFFAOYSA-N
MW523.11 g/mol
LogP7.60
Rot. Bonds6

About 2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;2-ethylbutyl formate;2-ethyl-1,4-difluorobenzene

2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;2-ethylbutyl formate;2-ethyl-1,4-difluorobenzene (PubChem CID 143704363) has the molecular formula C29H41ClF2N2O2 and a molecular weight of 523.11 g/mol. Its IUPAC name is 2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;2-ethylbutyl formate;2-ethyl-1,4-difluorobenzene.

Molecular Properties

Compound Name2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;2-ethylbutyl formate;2-ethyl-1,4-difluorobenzene
PubChem CID143704363
Molecular FormulaC29H41ClF2N2O2
Molecular Weight523.11 g/mol
Exact Mass522.28
IUPAC Name2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;2-ethylbutyl formate;2-ethyl-1,4-difluorobenzene
SMILESCC1CCN(C)C1.CCC(CC)COC=O.CCc1cc(F)ccc1F.Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C8H6ClN.C8H8F2.C7H14O2.C6H13N/c1-6-2-3-7(5-10)8(9)4-6;1-2-6-5-7(9)3-4-8(6)10;1-3-7(4-2)5-9-6-8;1-6-3-4-7(2)5-6/h2-4H,1H3;3-5H,2H2,1H3;6-7H,3-5H2,1-2H3;6H,3-5H2,1-2H3
InChIKeyQNOLWIBIKGUBKN-UHFFFAOYSA-N
XLogP7.60
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.11
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;2-ethylbutyl formate;2-ethyl-1,4-difluorobenzene?
The IUPAC name of 2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;2-ethylbutyl formate;2-ethyl-1,4-difluorobenzene (CID 143704363) is 2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;2-ethylbutyl formate;2-ethyl-1,4-difluorobenzene.
What is the SMILES notation for 2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;2-ethylbutyl formate;2-ethyl-1,4-difluorobenzene?
The canonical SMILES for 2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;2-ethylbutyl formate;2-ethyl-1,4-difluorobenzene is CC1CCN(C)C1.CCC(CC)COC=O.CCc1cc(F)ccc1F.Cc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;2-ethylbutyl formate;2-ethyl-1,4-difluorobenzene?
The InChIKey is QNOLWIBIKGUBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN.C8H8F2.C7H14O2.C6H13N/c1-6-2-3-7(5-10)8(9)4-6;1-2-6-5-7(9)3-4-8(6)10;1-3-7(4-2)5-9-6-8;1-6-3-4-7(2)5-6/h2-4H,1H3;3-5H,2H2,1H3;6-7H,3-5H2,1-2H3;6H,3-5H2,1-2H3.
What are the key properties of 2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;2-ethylbutyl formate;2-ethyl-1,4-difluorobenzene?
2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;2-ethylbutyl formate;2-ethyl-1,4-difluorobenzene has a molecular weight of 523.11 g/mol, XLogP of 7.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;2-ethylbutyl formate;2-ethyl-1,4-difluorobenzene is sourced from PubChem (CID 143704363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).