1-ethyl-3-methyl-1-(trifluoromethyl)urea

C5H9F3N2O — CID 87182101

IUPAC1-ethyl-3-methyl-1-(trifluoromethyl)urea
SMILESCCN(C(=O)NC)C(F)(F)F
InChIInChI=1S/C5H9F3N2O/c1-3-10(4(11)9-2)5(6,7)8/h3H2,1-2H3,(H,9,11)
InChIKeyKGHMBPMPWHZWAG-UHFFFAOYSA-N
MW170.13 g/mol
LogP1.17
Rot. Bonds1

About 1-ethyl-3-methyl-1-(trifluoromethyl)urea

1-ethyl-3-methyl-1-(trifluoromethyl)urea (PubChem CID 87182101) has the molecular formula C5H9F3N2O and a molecular weight of 170.13 g/mol. Its IUPAC name is 1-ethyl-3-methyl-1-(trifluoromethyl)urea.

Molecular Properties

Compound Name1-ethyl-3-methyl-1-(trifluoromethyl)urea
PubChem CID87182101
Molecular FormulaC5H9F3N2O
Molecular Weight170.13 g/mol
Exact Mass170.07
IUPAC Name1-ethyl-3-methyl-1-(trifluoromethyl)urea
SMILESCCN(C(=O)NC)C(F)(F)F
InChIInChI=1S/C5H9F3N2O/c1-3-10(4(11)9-2)5(6,7)8/h3H2,1-2H3,(H,9,11)
InChIKeyKGHMBPMPWHZWAG-UHFFFAOYSA-N
XLogP1.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-ethyl-3-methyl-1-(trifluoromethyl)urea?
The IUPAC name of 1-ethyl-3-methyl-1-(trifluoromethyl)urea (CID 87182101) is 1-ethyl-3-methyl-1-(trifluoromethyl)urea.
What is the SMILES notation for 1-ethyl-3-methyl-1-(trifluoromethyl)urea?
The canonical SMILES for 1-ethyl-3-methyl-1-(trifluoromethyl)urea is CCN(C(=O)NC)C(F)(F)F.
What is the InChIKey of 1-ethyl-3-methyl-1-(trifluoromethyl)urea?
The InChIKey is KGHMBPMPWHZWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3N2O/c1-3-10(4(11)9-2)5(6,7)8/h3H2,1-2H3,(H,9,11).
What are the key properties of 1-ethyl-3-methyl-1-(trifluoromethyl)urea?
1-ethyl-3-methyl-1-(trifluoromethyl)urea has a molecular weight of 170.13 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-1-(trifluoromethyl)urea is sourced from PubChem (CID 87182101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).