1-(3-propan-2-yloxypropyl)-3-(2,2,2-trifluoroethyl)urea

C9H17F3N2O2 — CID 115582609

IUPAC1-(3-propan-2-yloxypropyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)OCCCNC(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-7(2)16-5-3-4-13-8(15)14-6-9(10,11)12/h7H,3-6H2,1-2H3,(H2,13,14,15)
InChIKeyWGLMWNGTFCLJLA-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.66
Rot. Bonds6

About 1-(3-propan-2-yloxypropyl)-3-(2,2,2-trifluoroethyl)urea

1-(3-propan-2-yloxypropyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115582609) has the molecular formula C9H17F3N2O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 1-(3-propan-2-yloxypropyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(3-propan-2-yloxypropyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID115582609
Molecular FormulaC9H17F3N2O2
Molecular Weight242.24 g/mol
Exact Mass242.12
IUPAC Name1-(3-propan-2-yloxypropyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)OCCCNC(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-7(2)16-5-3-4-13-8(15)14-6-9(10,11)12/h7H,3-6H2,1-2H3,(H2,13,14,15)
InChIKeyWGLMWNGTFCLJLA-UHFFFAOYSA-N
XLogP1.66
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-propan-2-yloxypropyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(3-propan-2-yloxypropyl)-3-(2,2,2-trifluoroethyl)urea (CID 115582609) is 1-(3-propan-2-yloxypropyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(3-propan-2-yloxypropyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(3-propan-2-yloxypropyl)-3-(2,2,2-trifluoroethyl)urea is CC(C)OCCCNC(=O)NCC(F)(F)F.
What is the InChIKey of 1-(3-propan-2-yloxypropyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is WGLMWNGTFCLJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2/c1-7(2)16-5-3-4-13-8(15)14-6-9(10,11)12/h7H,3-6H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-(3-propan-2-yloxypropyl)-3-(2,2,2-trifluoroethyl)urea?
1-(3-propan-2-yloxypropyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 242.24 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-yloxypropyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115582609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).