butylurea;2,2,2-trifluoroacetic acid

C7H13F3N2O3 — CID 172738197

IUPACbutylurea;2,2,2-trifluoroacetic acid
SMILESCCCCNC(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C5H12N2O.C2HF3O2/c1-2-3-4-7-5(6)8;3-2(4,5)1(6)7/h2-4H2,1H3,(H3,6,7,8);(H,6,7)
InChIKeyISRGTHQPPVZHBQ-UHFFFAOYSA-N
MW230.19 g/mol
LogP1.09
Rot. Bonds3

About butylurea;2,2,2-trifluoroacetic acid

butylurea;2,2,2-trifluoroacetic acid (PubChem CID 172738197) has the molecular formula C7H13F3N2O3 and a molecular weight of 230.19 g/mol. Its IUPAC name is butylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebutylurea;2,2,2-trifluoroacetic acid
PubChem CID172738197
Molecular FormulaC7H13F3N2O3
Molecular Weight230.19 g/mol
Exact Mass230.09
IUPAC Namebutylurea;2,2,2-trifluoroacetic acid
SMILESCCCCNC(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C5H12N2O.C2HF3O2/c1-2-3-4-7-5(6)8;3-2(4,5)1(6)7/h2-4H2,1H3,(H3,6,7,8);(H,6,7)
InChIKeyISRGTHQPPVZHBQ-UHFFFAOYSA-N
XLogP1.09
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butylurea;2,2,2-trifluoroacetic acid 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 butylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of butylurea;2,2,2-trifluoroacetic acid (CID 172738197) is butylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for butylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for butylurea;2,2,2-trifluoroacetic acid is CCCCNC(N)=O.O=C(O)C(F)(F)F.
What is the InChIKey of butylurea;2,2,2-trifluoroacetic acid?
The InChIKey is ISRGTHQPPVZHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O.C2HF3O2/c1-2-3-4-7-5(6)8;3-2(4,5)1(6)7/h2-4H2,1H3,(H3,6,7,8);(H,6,7).
What are the key properties of butylurea;2,2,2-trifluoroacetic acid?
butylurea;2,2,2-trifluoroacetic acid has a molecular weight of 230.19 g/mol, XLogP of 1.09, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172738197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).