1-(3-propan-2-yloxypropyl)-3-(trifluoromethyl)urea

C8H15F3N2O2 — CID 108865964

IUPAC1-(3-propan-2-yloxypropyl)-3-(trifluoromethyl)urea
SMILESCC(C)OCCCNC(=O)NC(F)(F)F
InChIInChI=1S/C8H15F3N2O2/c1-6(2)15-5-3-4-12-7(14)13-8(9,10)11/h6H,3-5H2,1-2H3,(H2,12,13,14)
InChIKeyMDGJRWHYZBFEAD-UHFFFAOYSA-N
MW228.21 g/mol
LogP1.62
Rot. Bonds5

About 1-(3-propan-2-yloxypropyl)-3-(trifluoromethyl)urea

1-(3-propan-2-yloxypropyl)-3-(trifluoromethyl)urea (PubChem CID 108865964) has the molecular formula C8H15F3N2O2 and a molecular weight of 228.21 g/mol. Its IUPAC name is 1-(3-propan-2-yloxypropyl)-3-(trifluoromethyl)urea.

Molecular Properties

Compound Name1-(3-propan-2-yloxypropyl)-3-(trifluoromethyl)urea
PubChem CID108865964
Molecular FormulaC8H15F3N2O2
Molecular Weight228.21 g/mol
Exact Mass228.11
IUPAC Name1-(3-propan-2-yloxypropyl)-3-(trifluoromethyl)urea
SMILESCC(C)OCCCNC(=O)NC(F)(F)F
InChIInChI=1S/C8H15F3N2O2/c1-6(2)15-5-3-4-12-7(14)13-8(9,10)11/h6H,3-5H2,1-2H3,(H2,12,13,14)
InChIKeyMDGJRWHYZBFEAD-UHFFFAOYSA-N
XLogP1.62
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-yloxypropyl)-3-(trifluoromethyl)urea?
The IUPAC name of 1-(3-propan-2-yloxypropyl)-3-(trifluoromethyl)urea (CID 108865964) is 1-(3-propan-2-yloxypropyl)-3-(trifluoromethyl)urea.
What is the SMILES notation for 1-(3-propan-2-yloxypropyl)-3-(trifluoromethyl)urea?
The canonical SMILES for 1-(3-propan-2-yloxypropyl)-3-(trifluoromethyl)urea is CC(C)OCCCNC(=O)NC(F)(F)F.
What is the InChIKey of 1-(3-propan-2-yloxypropyl)-3-(trifluoromethyl)urea?
The InChIKey is MDGJRWHYZBFEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O2/c1-6(2)15-5-3-4-12-7(14)13-8(9,10)11/h6H,3-5H2,1-2H3,(H2,12,13,14).
What are the key properties of 1-(3-propan-2-yloxypropyl)-3-(trifluoromethyl)urea?
1-(3-propan-2-yloxypropyl)-3-(trifluoromethyl)urea has a molecular weight of 228.21 g/mol, XLogP of 1.62, 5 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-(trifluoromethyl)urea is sourced from PubChem (CID 108865964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).