1-propyl-1-(trifluoromethyl)urea

C5H9F3N2O — CID 87440798

IUPAC1-propyl-1-(trifluoromethyl)urea
SMILESCCCN(C(N)=O)C(F)(F)F
InChIInChI=1S/C5H9F3N2O/c1-2-3-10(4(9)11)5(6,7)8/h2-3H2,1H3,(H2,9,11)
InChIKeyNLNBYIAEPFFJFW-UHFFFAOYSA-N
MW170.13 g/mol
LogP1.30
Rot. Bonds2

About 1-propyl-1-(trifluoromethyl)urea

1-propyl-1-(trifluoromethyl)urea (PubChem CID 87440798) has the molecular formula C5H9F3N2O and a molecular weight of 170.13 g/mol. Its IUPAC name is 1-propyl-1-(trifluoromethyl)urea.

Molecular Properties

Compound Name1-propyl-1-(trifluoromethyl)urea
PubChem CID87440798
Molecular FormulaC5H9F3N2O
Molecular Weight170.13 g/mol
Exact Mass170.07
IUPAC Name1-propyl-1-(trifluoromethyl)urea
SMILESCCCN(C(N)=O)C(F)(F)F
InChIInChI=1S/C5H9F3N2O/c1-2-3-10(4(9)11)5(6,7)8/h2-3H2,1H3,(H2,9,11)
InChIKeyNLNBYIAEPFFJFW-UHFFFAOYSA-N
XLogP1.30
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-propyl-1-(trifluoromethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-propyl-1-(trifluoromethyl)urea?
The IUPAC name of 1-propyl-1-(trifluoromethyl)urea (CID 87440798) is 1-propyl-1-(trifluoromethyl)urea.
What is the SMILES notation for 1-propyl-1-(trifluoromethyl)urea?
The canonical SMILES for 1-propyl-1-(trifluoromethyl)urea is CCCN(C(N)=O)C(F)(F)F.
What is the InChIKey of 1-propyl-1-(trifluoromethyl)urea?
The InChIKey is NLNBYIAEPFFJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3N2O/c1-2-3-10(4(9)11)5(6,7)8/h2-3H2,1H3,(H2,9,11).
What are the key properties of 1-propyl-1-(trifluoromethyl)urea?
1-propyl-1-(trifluoromethyl)urea has a molecular weight of 170.13 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-1-(trifluoromethyl)urea is sourced from PubChem (CID 87440798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).