1-methyl-3-(2,2,2-trifluoroethoxy)urea

C4H7F3N2O2 — CID 115704057

IUPAC1-methyl-3-(2,2,2-trifluoroethoxy)urea
SMILESCNC(=O)NOCC(F)(F)F
InChIInChI=1S/C4H7F3N2O2/c1-8-3(10)9-11-2-4(5,6)7/h2H2,1H3,(H2,8,9,10)
InChIKeyJXWLWXOXDWJDQU-UHFFFAOYSA-N
MW172.11 g/mol
LogP0.41
Rot. Bonds2

About 1-methyl-3-(2,2,2-trifluoroethoxy)urea

1-methyl-3-(2,2,2-trifluoroethoxy)urea (PubChem CID 115704057) has the molecular formula C4H7F3N2O2 and a molecular weight of 172.11 g/mol. Its IUPAC name is 1-methyl-3-(2,2,2-trifluoroethoxy)urea.

Molecular Properties

Compound Name1-methyl-3-(2,2,2-trifluoroethoxy)urea
PubChem CID115704057
Molecular FormulaC4H7F3N2O2
Molecular Weight172.11 g/mol
Exact Mass172.05
IUPAC Name1-methyl-3-(2,2,2-trifluoroethoxy)urea
SMILESCNC(=O)NOCC(F)(F)F
InChIInChI=1S/C4H7F3N2O2/c1-8-3(10)9-11-2-4(5,6)7/h2H2,1H3,(H2,8,9,10)
InChIKeyJXWLWXOXDWJDQU-UHFFFAOYSA-N
XLogP0.41
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.11
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Ethoxy-3-(2,2,2-trifluoroethyl)urea
CID 115582841
1-(2,2-Difluoroethyl)-3-ethoxyurea
CID 131200724
1-Ethyl-3-(2,2,2-trifluoroethoxy)urea
CID 115704058
1,1-Dimethyl-3-(2,2,2-trifluoroethoxy)urea
CID 115712426
1-(2,2-Difluoroethoxy)-3-methylurea
CID 126993725
1-Ethoxy-3-methylurea
CID 87241243

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2,2,2-trifluoroethoxy)urea?
The IUPAC name of 1-methyl-3-(2,2,2-trifluoroethoxy)urea (CID 115704057) is 1-methyl-3-(2,2,2-trifluoroethoxy)urea.
What is the SMILES notation for 1-methyl-3-(2,2,2-trifluoroethoxy)urea?
The canonical SMILES for 1-methyl-3-(2,2,2-trifluoroethoxy)urea is CNC(=O)NOCC(F)(F)F.
What is the InChIKey of 1-methyl-3-(2,2,2-trifluoroethoxy)urea?
The InChIKey is JXWLWXOXDWJDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3N2O2/c1-8-3(10)9-11-2-4(5,6)7/h2H2,1H3,(H2,8,9,10).
What are the key properties of 1-methyl-3-(2,2,2-trifluoroethoxy)urea?
1-methyl-3-(2,2,2-trifluoroethoxy)urea has a molecular weight of 172.11 g/mol, XLogP of 0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2,2,2-trifluoroethoxy)urea is sourced from PubChem (CID 115704057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).