4-butan-2-yl-1-methylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2,4,5-trifluorobenzene

C25H30ClF3N2O — CID 143629429

IUPAC4-butan-2-yl-1-methylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2,4,5-trifluorobenzene
SMILESCCC(C)C1CC(=O)N(C)C1.CCc1cc(F)c(F)cc1F.Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C9H17NO.C8H6ClN.C8H7F3/c1-4-7(2)8-5-9(11)10(3)6-8;1-6-2-3-7(5-10)8(9)4-6;1-2-5-3-7(10)8(11)4-6(5)9/h7-8H,4-6H2,1-3H3;2-4H,1H3;3-4H,2H2,1H3
InChIKeyBGOWLORVWYMMOE-UHFFFAOYSA-N
MW466.98 g/mol
LogP6.70
Rot. Bonds3

About 4-butan-2-yl-1-methylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2,4,5-trifluorobenzene

4-butan-2-yl-1-methylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2,4,5-trifluorobenzene (PubChem CID 143629429) has the molecular formula C25H30ClF3N2O and a molecular weight of 466.98 g/mol. Its IUPAC name is 4-butan-2-yl-1-methylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2,4,5-trifluorobenzene.

Molecular Properties

Compound Name4-butan-2-yl-1-methylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2,4,5-trifluorobenzene
PubChem CID143629429
Molecular FormulaC25H30ClF3N2O
Molecular Weight466.98 g/mol
Exact Mass466.20
IUPAC Name4-butan-2-yl-1-methylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2,4,5-trifluorobenzene
SMILESCCC(C)C1CC(=O)N(C)C1.CCc1cc(F)c(F)cc1F.Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C9H17NO.C8H6ClN.C8H7F3/c1-4-7(2)8-5-9(11)10(3)6-8;1-6-2-3-7(5-10)8(9)4-6;1-2-5-3-7(10)8(11)4-6(5)9/h7-8H,4-6H2,1-3H3;2-4H,1H3;3-4H,2H2,1H3
InChIKeyBGOWLORVWYMMOE-UHFFFAOYSA-N
XLogP6.70
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.98
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-1-methylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2,4,5-trifluorobenzene?
The IUPAC name of 4-butan-2-yl-1-methylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2,4,5-trifluorobenzene (CID 143629429) is 4-butan-2-yl-1-methylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2,4,5-trifluorobenzene.
What is the SMILES notation for 4-butan-2-yl-1-methylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2,4,5-trifluorobenzene?
The canonical SMILES for 4-butan-2-yl-1-methylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2,4,5-trifluorobenzene is CCC(C)C1CC(=O)N(C)C1.CCc1cc(F)c(F)cc1F.Cc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 4-butan-2-yl-1-methylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2,4,5-trifluorobenzene?
The InChIKey is BGOWLORVWYMMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO.C8H6ClN.C8H7F3/c1-4-7(2)8-5-9(11)10(3)6-8;1-6-2-3-7(5-10)8(9)4-6;1-2-5-3-7(10)8(11)4-6(5)9/h7-8H,4-6H2,1-3H3;2-4H,1H3;3-4H,2H2,1H3.
What are the key properties of 4-butan-2-yl-1-methylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2,4,5-trifluorobenzene?
4-butan-2-yl-1-methylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2,4,5-trifluorobenzene has a molecular weight of 466.98 g/mol, XLogP of 6.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-1-methylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2,4,5-trifluorobenzene is sourced from PubChem (CID 143629429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).