1-(oxolan-3-ylmethyl)-1-propyl-3-(3,4,5-trifluorophenyl)urea

C15H19F3N2O2 — CID 91915427

IUPAC1-(oxolan-3-ylmethyl)-1-propyl-3-(3,4,5-trifluorophenyl)urea
SMILESCCCN(CC1CCOC1)C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H19F3N2O2/c1-2-4-20(8-10-3-5-22-9-10)15(21)19-11-6-12(16)14(18)13(17)7-11/h6-7,10H,2-5,8-9H2,1H3,(H,19,21)
InChIKeyNIYKXIGNEUDXMG-UHFFFAOYSA-N
MW316.32 g/mol
LogP3.38
Rot. Bonds5

About 1-(oxolan-3-ylmethyl)-1-propyl-3-(3,4,5-trifluorophenyl)urea

1-(oxolan-3-ylmethyl)-1-propyl-3-(3,4,5-trifluorophenyl)urea (PubChem CID 91915427) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is 1-(oxolan-3-ylmethyl)-1-propyl-3-(3,4,5-trifluorophenyl)urea.

Molecular Properties

Compound Name1-(oxolan-3-ylmethyl)-1-propyl-3-(3,4,5-trifluorophenyl)urea
PubChem CID91915427
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Name1-(oxolan-3-ylmethyl)-1-propyl-3-(3,4,5-trifluorophenyl)urea
SMILESCCCN(CC1CCOC1)C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H19F3N2O2/c1-2-4-20(8-10-3-5-22-9-10)15(21)19-11-6-12(16)14(18)13(17)7-11/h6-7,10H,2-5,8-9H2,1H3,(H,19,21)
InChIKeyNIYKXIGNEUDXMG-UHFFFAOYSA-N
XLogP3.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-3-ylmethyl)-1-propyl-3-(3,4,5-trifluorophenyl)urea?
The IUPAC name of 1-(oxolan-3-ylmethyl)-1-propyl-3-(3,4,5-trifluorophenyl)urea (CID 91915427) is 1-(oxolan-3-ylmethyl)-1-propyl-3-(3,4,5-trifluorophenyl)urea.
What is the SMILES notation for 1-(oxolan-3-ylmethyl)-1-propyl-3-(3,4,5-trifluorophenyl)urea?
The canonical SMILES for 1-(oxolan-3-ylmethyl)-1-propyl-3-(3,4,5-trifluorophenyl)urea is CCCN(CC1CCOC1)C(=O)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-(oxolan-3-ylmethyl)-1-propyl-3-(3,4,5-trifluorophenyl)urea?
The InChIKey is NIYKXIGNEUDXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O2/c1-2-4-20(8-10-3-5-22-9-10)15(21)19-11-6-12(16)14(18)13(17)7-11/h6-7,10H,2-5,8-9H2,1H3,(H,19,21).
What are the key properties of 1-(oxolan-3-ylmethyl)-1-propyl-3-(3,4,5-trifluorophenyl)urea?
1-(oxolan-3-ylmethyl)-1-propyl-3-(3,4,5-trifluorophenyl)urea has a molecular weight of 316.32 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-3-ylmethyl)-1-propyl-3-(3,4,5-trifluorophenyl)urea is sourced from PubChem (CID 91915427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).