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

C6H13ClF3N3O — CID 86722580

IUPAC1-amino-1-propan-2-yl-3-(2,2,2-trifluoroethyl)urea;hydrochloride
SMILESCC(C)N(N)C(=O)NCC(F)(F)F.Cl
InChIInChI=1S/C6H12F3N3O.ClH/c1-4(2)12(10)5(13)11-3-6(7,8)9;/h4H,3,10H2,1-2H3,(H,11,13);1H
InChIKeyAUPPZCOSQHXOOP-UHFFFAOYSA-N
MW235.64 g/mol
LogP1.26
Rot. Bonds2

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

1-amino-1-propan-2-yl-3-(2,2,2-trifluoroethyl)urea;hydrochloride (PubChem CID 86722580) has the molecular formula C6H13ClF3N3O and a molecular weight of 235.64 g/mol. Its IUPAC name is 1-amino-1-propan-2-yl-3-(2,2,2-trifluoroethyl)urea;hydrochloride.

Molecular Properties

Compound Name1-amino-1-propan-2-yl-3-(2,2,2-trifluoroethyl)urea;hydrochloride
PubChem CID86722580
Molecular FormulaC6H13ClF3N3O
Molecular Weight235.64 g/mol
Exact Mass235.07
IUPAC Name1-amino-1-propan-2-yl-3-(2,2,2-trifluoroethyl)urea;hydrochloride
SMILESCC(C)N(N)C(=O)NCC(F)(F)F.Cl
InChIInChI=1S/C6H12F3N3O.ClH/c1-4(2)12(10)5(13)11-3-6(7,8)9;/h4H,3,10H2,1-2H3,(H,11,13);1H
InChIKeyAUPPZCOSQHXOOP-UHFFFAOYSA-N
XLogP1.26
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.64
LogP ≤ 51.26
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

methyl 2-[propan-2-yl(2,2,2-trifluoroethylcarbamoyl)amino]acetate
CID 113226999
2-amino-N-(2,2,2-trifluoroethyl)propanamide
CID 24690825
2-amino-3-(dimethylamino)-N-(2,2,2-trifluoroethyl)propanamide;hydrochloride
CID 90238662
2-amino-N-(2,2,2-trifluoroethyl)butanamide;hydrochloride
CID 122359947
1-methyl-1-[(1S)-1-(4-sulfamoylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 94117936
N-(2,2,2-trifluoroethyl)acetamide
CID 23168969
1-(2-chloroethyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 106441672
2-[carboxymethyl(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid
CID 63645928
1-cyclobutyl-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 115662998
1-cyclopropyl-1-[(2S,3R)-3-methylpentan-2-yl]-3-(2,2,2-trifluoroethyl)urea
CID 95317927
1-(propan-2-ylamino)-3-(2,2,2-trifluoroethyl)urea
CID 90317695
2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 78787831

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-propan-2-yl-3-(2,2,2-trifluoroethyl)urea;hydrochloride?
The IUPAC name of 1-amino-1-propan-2-yl-3-(2,2,2-trifluoroethyl)urea;hydrochloride (CID 86722580) is 1-amino-1-propan-2-yl-3-(2,2,2-trifluoroethyl)urea;hydrochloride.
What is the SMILES notation for 1-amino-1-propan-2-yl-3-(2,2,2-trifluoroethyl)urea;hydrochloride?
The canonical SMILES for 1-amino-1-propan-2-yl-3-(2,2,2-trifluoroethyl)urea;hydrochloride is CC(C)N(N)C(=O)NCC(F)(F)F.Cl.
What is the InChIKey of 1-amino-1-propan-2-yl-3-(2,2,2-trifluoroethyl)urea;hydrochloride?
The InChIKey is AUPPZCOSQHXOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3N3O.ClH/c1-4(2)12(10)5(13)11-3-6(7,8)9;/h4H,3,10H2,1-2H3,(H,11,13);1H.
What are the key properties of 1-amino-1-propan-2-yl-3-(2,2,2-trifluoroethyl)urea;hydrochloride?
1-amino-1-propan-2-yl-3-(2,2,2-trifluoroethyl)urea;hydrochloride has a molecular weight of 235.64 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-propan-2-yl-3-(2,2,2-trifluoroethyl)urea;hydrochloride is sourced from PubChem (CID 86722580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).