1-(2-chloroethyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea

C6H10ClF3N2O — CID 106441672

IUPAC1-(2-chloroethyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
SMILESCN(CCCl)C(=O)NCC(F)(F)F
InChIInChI=1S/C6H10ClF3N2O/c1-12(3-2-7)5(13)11-4-6(8,9)10/h2-4H2,1H3,(H,11,13)
InChIKeyBTNCLLBEAHGPLX-UHFFFAOYSA-N
MW218.61 g/mol
LogP1.43
Rot. Bonds3

About 1-(2-chloroethyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea

1-(2-chloroethyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea (PubChem CID 106441672) has the molecular formula C6H10ClF3N2O and a molecular weight of 218.61 g/mol. Its IUPAC name is 1-(2-chloroethyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
PubChem CID106441672
Molecular FormulaC6H10ClF3N2O
Molecular Weight218.61 g/mol
Exact Mass218.04
IUPAC Name1-(2-chloroethyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
SMILESCN(CCCl)C(=O)NCC(F)(F)F
InChIInChI=1S/C6H10ClF3N2O/c1-12(3-2-7)5(13)11-4-6(8,9)10/h2-4H2,1H3,(H,11,13)
InChIKeyBTNCLLBEAHGPLX-UHFFFAOYSA-N
XLogP1.43
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.61
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-3-hydroxyiminopropyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 104858927
1-methyl-1-(2-phenylethyl)-3-(2,2,2-trifluoroethyl)urea
CID 115583935
1-cyclobutyl-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 115662998
N-cyclopropyl-2-[methyl(2,2,2-trifluoroethylcarbamoyl)amino]acetamide
CID 113230182
1-[2-(dimethylamino)ethyl]-1-propyl-3-(2,2,2-trifluoroethyl)urea
CID 115595036
1-cyclohexyl-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 115584066
1-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 113231769
methyl 2-[propyl(2,2,2-trifluoroethylcarbamoyl)amino]acetate
CID 113230187
1-methyl-1-[(5-methylfuran-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 115605710
N-(2-chloroethyl)-N-methylacetamide
CID 63391485
N-(2,2,2-trifluoroethyl)acetamide
CID 23168969
4-[[2-hydroxyethyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 175236529

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(2-chloroethyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea (CID 106441672) is 1-(2-chloroethyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(2-chloroethyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(2-chloroethyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea is CN(CCCl)C(=O)NCC(F)(F)F.
What is the InChIKey of 1-(2-chloroethyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is BTNCLLBEAHGPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClF3N2O/c1-12(3-2-7)5(13)11-4-6(8,9)10/h2-4H2,1H3,(H,11,13).
What are the key properties of 1-(2-chloroethyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea?
1-(2-chloroethyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 218.61 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 106441672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).