1-(methylamino)-3-(2,2,2-trifluoroethyl)urea

C4H8F3N3O — CID 90317682

IUPAC1-(methylamino)-3-(2,2,2-trifluoroethyl)urea
SMILESCNNC(=O)NCC(F)(F)F
InChIInChI=1S/C4H8F3N3O/c1-8-10-3(11)9-2-4(5,6)7/h8H,2H2,1H3,(H2,9,10,11)
InChIKeyNUONUCFZVOPWHK-UHFFFAOYSA-N
MW171.12 g/mol
LogP-0.02
Rot. Bonds2

About 1-(methylamino)-3-(2,2,2-trifluoroethyl)urea

1-(methylamino)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 90317682) has the molecular formula C4H8F3N3O and a molecular weight of 171.12 g/mol. Its IUPAC name is 1-(methylamino)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(methylamino)-3-(2,2,2-trifluoroethyl)urea
PubChem CID90317682
Molecular FormulaC4H8F3N3O
Molecular Weight171.12 g/mol
Exact Mass171.06
IUPAC Name1-(methylamino)-3-(2,2,2-trifluoroethyl)urea
SMILESCNNC(=O)NCC(F)(F)F
InChIInChI=1S/C4H8F3N3O/c1-8-10-3(11)9-2-4(5,6)7/h8H,2H2,1H3,(H2,9,10,11)
InChIKeyNUONUCFZVOPWHK-UHFFFAOYSA-N
XLogP-0.02
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.12
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(methylamino)-3-(2,2,2-trifluoroethyl)urea (CID 90317682) is 1-(methylamino)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(methylamino)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(methylamino)-3-(2,2,2-trifluoroethyl)urea is CNNC(=O)NCC(F)(F)F.
What is the InChIKey of 1-(methylamino)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is NUONUCFZVOPWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8F3N3O/c1-8-10-3(11)9-2-4(5,6)7/h8H,2H2,1H3,(H2,9,10,11).
What are the key properties of 1-(methylamino)-3-(2,2,2-trifluoroethyl)urea?
1-(methylamino)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 171.12 g/mol, XLogP of -0.02, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 90317682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).