1-(propan-2-ylamino)-3-(2,2,2-trifluoroethyl)urea;hydrochloride

C6H13ClF3N3O — CID 90317694

IUPAC1-(propan-2-ylamino)-3-(2,2,2-trifluoroethyl)urea;hydrochloride
SMILESCC(C)NNC(=O)NCC(F)(F)F.Cl
InChIInChI=1S/C6H12F3N3O.ClH/c1-4(2)11-12-5(13)10-3-6(7,8)9;/h4,11H,3H2,1-2H3,(H2,10,12,13);1H
InChIKeyFLLAMCGNGICQMC-UHFFFAOYSA-N
MW235.64 g/mol
LogP1.18
Rot. Bonds3

About 1-(propan-2-ylamino)-3-(2,2,2-trifluoroethyl)urea;hydrochloride

1-(propan-2-ylamino)-3-(2,2,2-trifluoroethyl)urea;hydrochloride (PubChem CID 90317694) has the molecular formula C6H13ClF3N3O and a molecular weight of 235.64 g/mol. Its IUPAC name is 1-(propan-2-ylamino)-3-(2,2,2-trifluoroethyl)urea;hydrochloride.

Molecular Properties

Compound Name1-(propan-2-ylamino)-3-(2,2,2-trifluoroethyl)urea;hydrochloride
PubChem CID90317694
Molecular FormulaC6H13ClF3N3O
Molecular Weight235.64 g/mol
Exact Mass235.07
IUPAC Name1-(propan-2-ylamino)-3-(2,2,2-trifluoroethyl)urea;hydrochloride
SMILESCC(C)NNC(=O)NCC(F)(F)F.Cl
InChIInChI=1S/C6H12F3N3O.ClH/c1-4(2)11-12-5(13)10-3-6(7,8)9;/h4,11H,3H2,1-2H3,(H2,10,12,13);1H
InChIKeyFLLAMCGNGICQMC-UHFFFAOYSA-N
XLogP1.18
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.64
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(propan-2-ylamino)-3-(2,2,2-trifluoroethyl)urea;hydrochloride 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-(propan-2-ylamino)-3-(2,2,2-trifluoroethyl)urea;hydrochloride?
The IUPAC name of 1-(propan-2-ylamino)-3-(2,2,2-trifluoroethyl)urea;hydrochloride (CID 90317694) is 1-(propan-2-ylamino)-3-(2,2,2-trifluoroethyl)urea;hydrochloride.
What is the SMILES notation for 1-(propan-2-ylamino)-3-(2,2,2-trifluoroethyl)urea;hydrochloride?
The canonical SMILES for 1-(propan-2-ylamino)-3-(2,2,2-trifluoroethyl)urea;hydrochloride is CC(C)NNC(=O)NCC(F)(F)F.Cl.
What is the InChIKey of 1-(propan-2-ylamino)-3-(2,2,2-trifluoroethyl)urea;hydrochloride?
The InChIKey is FLLAMCGNGICQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3N3O.ClH/c1-4(2)11-12-5(13)10-3-6(7,8)9;/h4,11H,3H2,1-2H3,(H2,10,12,13);1H.
What are the key properties of 1-(propan-2-ylamino)-3-(2,2,2-trifluoroethyl)urea;hydrochloride?
1-(propan-2-ylamino)-3-(2,2,2-trifluoroethyl)urea;hydrochloride has a molecular weight of 235.64 g/mol, XLogP of 1.18, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propan-2-ylamino)-3-(2,2,2-trifluoroethyl)urea;hydrochloride is sourced from PubChem (CID 90317694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).