1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea

C4H7F3N2O2 — CID 15438824

IUPAC1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea
SMILESCNC(=O)NC(O)C(F)(F)F
InChIInChI=1S/C4H7F3N2O2/c1-8-3(11)9-2(10)4(5,6)7/h2,10H,1H3,(H2,8,9,11)
InChIKeyHBEMIIVAEJLFFV-UHFFFAOYSA-N
MW172.11 g/mol
LogP-0.20
Rot. Bonds1

About 1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea

1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea (PubChem CID 15438824) has the molecular formula C4H7F3N2O2 and a molecular weight of 172.11 g/mol. Its IUPAC name is 1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea.

Molecular Properties

Compound Name1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea
PubChem CID15438824
Molecular FormulaC4H7F3N2O2
Molecular Weight172.11 g/mol
Exact Mass172.05
IUPAC Name1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea
SMILESCNC(=O)NC(O)C(F)(F)F
InChIInChI=1S/C4H7F3N2O2/c1-8-3(11)9-2(10)4(5,6)7/h2,10H,1H3,(H2,8,9,11)
InChIKeyHBEMIIVAEJLFFV-UHFFFAOYSA-N
XLogP-0.20
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.11
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea?
The IUPAC name of 1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea (CID 15438824) is 1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea.
What is the SMILES notation for 1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea?
The canonical SMILES for 1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea is CNC(=O)NC(O)C(F)(F)F.
What is the InChIKey of 1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea?
The InChIKey is HBEMIIVAEJLFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3N2O2/c1-8-3(11)9-2(10)4(5,6)7/h2,10H,1H3,(H2,8,9,11).
What are the key properties of 1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea?
1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea has a molecular weight of 172.11 g/mol, XLogP of -0.20, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea is sourced from PubChem (CID 15438824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).