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

C11H20F3N3O2 — CID 60605150

IUPAC1-(3-methoxypropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCOCCCNC(=O)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C11H20F3N3O2/c1-19-6-2-4-15-10(18)16-9-3-5-17(7-9)8-11(12,13)14/h9H,2-8H2,1H3,(H2,15,16,18)
InChIKeyDHMPPUVVCXOYOY-UHFFFAOYSA-N
MW283.29 g/mol
LogP0.96
Rot. Bonds6

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

1-(3-methoxypropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 60605150) has the molecular formula C11H20F3N3O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID60605150
Molecular FormulaC11H20F3N3O2
Molecular Weight283.29 g/mol
Exact Mass283.15
IUPAC Name1-(3-methoxypropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCOCCCNC(=O)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C11H20F3N3O2/c1-19-6-2-4-15-10(18)16-9-3-5-17(7-9)8-11(12,13)14/h9H,2-8H2,1H3,(H2,15,16,18)
InChIKeyDHMPPUVVCXOYOY-UHFFFAOYSA-N
XLogP0.96
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Methoxypropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 60461618
1-(1-Cyclopropyl-5-methylpyrrolidin-3-yl)-3-(3-methoxypropyl)urea
CID 121529182
1-(2-Methoxyethyl)-4-(trifluoromethyl)imidazolidin-2-one
CID 20511509
(3S)-3-[(2,2-difluoroacetyl)amino]-N-methylpyrrolidine-1-carboxamide
CID 57698550
(3S)-N-methyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxamide
CID 57698587
N-methyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxamide
CID 57698626
1-Ethyl-3-[3,3,3-trifluoro-2-[3-methoxypropyl(methyl)amino]propyl]urea
CID 167047183
1-Ethyl-3-[1-(3-hydroxypropyl)-4-(trifluoromethyl)pyrrolidin-3-yl]urea
CID 175926153
butyl (3S)-3-(2,2,2-trifluoroethylamino)pyrrolidine-1-carboxylate
CID 176046606
1-(1-Methylpyrrolidin-3-yl)-3-(2,2,2-trifluoroethyl)urea
CID 47376438
1-(2-Hydroxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 49117434
1-(1-Hydroxypropan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 49134507

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(3-methoxypropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 60605150) is 1-(3-methoxypropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(3-methoxypropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is COCCCNC(=O)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-(3-methoxypropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is DHMPPUVVCXOYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3O2/c1-19-6-2-4-15-10(18)16-9-3-5-17(7-9)8-11(12,13)14/h9H,2-8H2,1H3,(H2,15,16,18).
What are the key properties of 1-(3-methoxypropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-(3-methoxypropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 283.29 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 60605150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).