3-amino-1-methyl-1-(2,2,2-trifluoroethyl)urea;hydrochloride

C4H9ClF3N3O — CID 90317680

IUPAC3-amino-1-methyl-1-(2,2,2-trifluoroethyl)urea;hydrochloride
SMILESCN(CC(F)(F)F)C(=O)NN.Cl
InChIInChI=1S/C4H8F3N3O.ClH/c1-10(3(11)9-8)2-4(5,6)7;/h2,8H2,1H3,(H,9,11);1H
InChIKeyZTWPHMBJGHGVDU-UHFFFAOYSA-N
MW207.58 g/mol
LogP0.49
Rot. Bonds1

About 3-amino-1-methyl-1-(2,2,2-trifluoroethyl)urea;hydrochloride

3-amino-1-methyl-1-(2,2,2-trifluoroethyl)urea;hydrochloride (PubChem CID 90317680) has the molecular formula C4H9ClF3N3O and a molecular weight of 207.58 g/mol. Its IUPAC name is 3-amino-1-methyl-1-(2,2,2-trifluoroethyl)urea;hydrochloride.

Molecular Properties

Compound Name3-amino-1-methyl-1-(2,2,2-trifluoroethyl)urea;hydrochloride
PubChem CID90317680
Molecular FormulaC4H9ClF3N3O
Molecular Weight207.58 g/mol
Exact Mass207.04
IUPAC Name3-amino-1-methyl-1-(2,2,2-trifluoroethyl)urea;hydrochloride
SMILESCN(CC(F)(F)F)C(=O)NN.Cl
InChIInChI=1S/C4H8F3N3O.ClH/c1-10(3(11)9-8)2-4(5,6)7;/h2,8H2,1H3,(H,9,11);1H
InChIKeyZTWPHMBJGHGVDU-UHFFFAOYSA-N
XLogP0.49
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.58
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-ethyl-1-methylurea
CID 43263702
N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 59961165
3-(4-aminophenyl)-1-methyl-1-(2,2,2-trifluoroethyl)urea
CID 60892761
2,3-dimethyl-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 76992428
3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 61206244
3-amino-N-methyl-3-sulfanylidene-N-(2,2,2-trifluoroethyl)propanamide
CID 60891970
2-methyl-3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 62671162
2-hydroxy-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 13090851
(2S)-2-amino-N-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 61146828
3-amino-N-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 60890804
(2R)-4-hydroxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 107826407
(2S)-4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63304853

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methyl-1-(2,2,2-trifluoroethyl)urea;hydrochloride?
The IUPAC name of 3-amino-1-methyl-1-(2,2,2-trifluoroethyl)urea;hydrochloride (CID 90317680) is 3-amino-1-methyl-1-(2,2,2-trifluoroethyl)urea;hydrochloride.
What is the SMILES notation for 3-amino-1-methyl-1-(2,2,2-trifluoroethyl)urea;hydrochloride?
The canonical SMILES for 3-amino-1-methyl-1-(2,2,2-trifluoroethyl)urea;hydrochloride is CN(CC(F)(F)F)C(=O)NN.Cl.
What is the InChIKey of 3-amino-1-methyl-1-(2,2,2-trifluoroethyl)urea;hydrochloride?
The InChIKey is ZTWPHMBJGHGVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8F3N3O.ClH/c1-10(3(11)9-8)2-4(5,6)7;/h2,8H2,1H3,(H,9,11);1H.
What are the key properties of 3-amino-1-methyl-1-(2,2,2-trifluoroethyl)urea;hydrochloride?
3-amino-1-methyl-1-(2,2,2-trifluoroethyl)urea;hydrochloride has a molecular weight of 207.58 g/mol, XLogP of 0.49, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-methyl-1-(2,2,2-trifluoroethyl)urea;hydrochloride is sourced from PubChem (CID 90317680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).