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

C10H18F3N3O2 — CID 110910594

IUPAC1-(3-hydroxypropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESO=C(NCCCO)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C10H18F3N3O2/c11-10(12,13)7-16-4-2-8(6-16)15-9(18)14-3-1-5-17/h8,17H,1-7H2,(H2,14,15,18)
InChIKeyAGYSRSYLXZNWOW-UHFFFAOYSA-N
MW269.27 g/mol
LogP0.30
Rot. Bonds5

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

1-(3-hydroxypropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 110910594) has the molecular formula C10H18F3N3O2 and a molecular weight of 269.27 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID110910594
Molecular FormulaC10H18F3N3O2
Molecular Weight269.27 g/mol
Exact Mass269.14
IUPAC Name1-(3-hydroxypropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESO=C(NCCCO)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C10H18F3N3O2/c11-10(12,13)7-16-4-2-8(6-16)15-9(18)14-3-1-5-17/h8,17H,1-7H2,(H2,14,15,18)
InChIKeyAGYSRSYLXZNWOW-UHFFFAOYSA-N
XLogP0.30
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 50.30
H-Bond Donors ≤ 53
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 1-(3-hydroxypropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(3-hydroxypropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 110910594) is 1-(3-hydroxypropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(3-hydroxypropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is O=C(NCCCO)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-(3-hydroxypropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is AGYSRSYLXZNWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3O2/c11-10(12,13)7-16-4-2-8(6-16)15-9(18)14-3-1-5-17/h8,17H,1-7H2,(H2,14,15,18).
What are the key properties of 1-(3-hydroxypropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-(3-hydroxypropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 269.27 g/mol, XLogP of 0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 110910594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).