1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

C15H24F3N3O — CID 60606549

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESO=C(NCCC1=CCCCC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H24F3N3O/c16-15(17,18)11-21-9-7-13(10-21)20-14(22)19-8-6-12-4-2-1-3-5-12/h4,13H,1-3,5-11H2,(H2,19,20,22)
InChIKeyNHTDHSKMTYXSMI-UHFFFAOYSA-N
MW319.37 g/mol
LogP2.81
Rot. Bonds5

About 1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 60606549) has the molecular formula C15H24F3N3O and a molecular weight of 319.37 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID60606549
Molecular FormulaC15H24F3N3O
Molecular Weight319.37 g/mol
Exact Mass319.19
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESO=C(NCCC1=CCCCC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H24F3N3O/c16-15(17,18)11-21-9-7-13(10-21)20-14(22)19-8-6-12-4-2-1-3-5-12/h4,13H,1-3,5-11H2,(H2,19,20,22)
InChIKeyNHTDHSKMTYXSMI-UHFFFAOYSA-N
XLogP2.81
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 60606549) is 1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is O=C(NCCC1=CCCCC1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is NHTDHSKMTYXSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3N3O/c16-15(17,18)11-21-9-7-13(10-21)20-14(22)19-8-6-12-4-2-1-3-5-12/h4,13H,1-3,5-11H2,(H2,19,20,22).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 319.37 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 60606549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).