4-(1-hexyl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile

C20H25F3N2O2 — CID 56677125

IUPAC4-(1-hexyl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile
SMILESCCCCCCN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C20H25F3N2O2/c1-4-5-6-7-10-25-13-19(2,3)17(18(25)26)27-15-9-8-14(12-24)16(11-15)20(21,22)23/h8-9,11,17H,4-7,10,13H2,1-3H3
InChIKeyTYFLNJLYOYXAJD-UHFFFAOYSA-N
MW382.43 g/mol
LogP4.77
Rot. Bonds7

About 4-(1-hexyl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile

4-(1-hexyl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile (PubChem CID 56677125) has the molecular formula C20H25F3N2O2 and a molecular weight of 382.43 g/mol. Its IUPAC name is 4-(1-hexyl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(1-hexyl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile
PubChem CID56677125
Molecular FormulaC20H25F3N2O2
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Name4-(1-hexyl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile
SMILESCCCCCCN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C20H25F3N2O2/c1-4-5-6-7-10-25-13-19(2,3)17(18(25)26)27-15-9-8-14(12-24)16(11-15)20(21,22)23/h8-9,11,17H,4-7,10,13H2,1-3H3
InChIKeyTYFLNJLYOYXAJD-UHFFFAOYSA-N
XLogP4.77
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-hexyl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(1-hexyl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile (CID 56677125) is 4-(1-hexyl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(1-hexyl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(1-hexyl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile is CCCCCCN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of 4-(1-hexyl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile?
The InChIKey is TYFLNJLYOYXAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O2/c1-4-5-6-7-10-25-13-19(2,3)17(18(25)26)27-15-9-8-14(12-24)16(11-15)20(21,22)23/h8-9,11,17H,4-7,10,13H2,1-3H3.
What are the key properties of 4-(1-hexyl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile?
4-(1-hexyl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile has a molecular weight of 382.43 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hexyl-4,4-dimethyl-2-oxopyrrolidin-3-yl)oxy-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 56677125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).