1-(2-hydroxyethyl)-3-(trifluoromethyl)urea

C4H7F3N2O2 — CID 108865988

IUPAC1-(2-hydroxyethyl)-3-(trifluoromethyl)urea
SMILESO=C(NCCO)NC(F)(F)F
InChIInChI=1S/C4H7F3N2O2/c5-4(6,7)9-3(11)8-1-2-10/h10H,1-2H2,(H2,8,9,11)
InChIKeyRWUXIRJJJGQYBX-UHFFFAOYSA-N
MW172.11 g/mol
LogP-0.20
Rot. Bonds2

About 1-(2-hydroxyethyl)-3-(trifluoromethyl)urea

1-(2-hydroxyethyl)-3-(trifluoromethyl)urea (PubChem CID 108865988) has the molecular formula C4H7F3N2O2 and a molecular weight of 172.11 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-(trifluoromethyl)urea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-(trifluoromethyl)urea
PubChem CID108865988
Molecular FormulaC4H7F3N2O2
Molecular Weight172.11 g/mol
Exact Mass172.05
IUPAC Name1-(2-hydroxyethyl)-3-(trifluoromethyl)urea
SMILESO=C(NCCO)NC(F)(F)F
InChIInChI=1S/C4H7F3N2O2/c5-4(6,7)9-3(11)8-1-2-10/h10H,1-2H2,(H2,8,9,11)
InChIKeyRWUXIRJJJGQYBX-UHFFFAOYSA-N
XLogP-0.20
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
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': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-(trifluoromethyl)urea?
The IUPAC name of 1-(2-hydroxyethyl)-3-(trifluoromethyl)urea (CID 108865988) is 1-(2-hydroxyethyl)-3-(trifluoromethyl)urea.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-(trifluoromethyl)urea?
The canonical SMILES for 1-(2-hydroxyethyl)-3-(trifluoromethyl)urea is O=C(NCCO)NC(F)(F)F.
What is the InChIKey of 1-(2-hydroxyethyl)-3-(trifluoromethyl)urea?
The InChIKey is RWUXIRJJJGQYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3N2O2/c5-4(6,7)9-3(11)8-1-2-10/h10H,1-2H2,(H2,8,9,11).
What are the key properties of 1-(2-hydroxyethyl)-3-(trifluoromethyl)urea?
1-(2-hydroxyethyl)-3-(trifluoromethyl)urea has a molecular weight of 172.11 g/mol, XLogP of -0.20, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-(trifluoromethyl)urea is sourced from PubChem (CID 108865988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).