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

C5H9F3N2O — CID 87182364

IUPAC3-ethyl-1-methyl-1-(trifluoromethyl)urea
SMILESCCNC(=O)N(C)C(F)(F)F
InChIInChI=1S/C5H9F3N2O/c1-3-9-4(11)10(2)5(6,7)8/h3H2,1-2H3,(H,9,11)
InChIKeyQLUIXGRLOVOOAD-UHFFFAOYSA-N
MW170.13 g/mol
LogP1.17
Rot. Bonds1

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

3-ethyl-1-methyl-1-(trifluoromethyl)urea (PubChem CID 87182364) has the molecular formula C5H9F3N2O and a molecular weight of 170.13 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-(trifluoromethyl)urea.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-(trifluoromethyl)urea
PubChem CID87182364
Molecular FormulaC5H9F3N2O
Molecular Weight170.13 g/mol
Exact Mass170.07
IUPAC Name3-ethyl-1-methyl-1-(trifluoromethyl)urea
SMILESCCNC(=O)N(C)C(F)(F)F
InChIInChI=1S/C5H9F3N2O/c1-3-9-4(11)10(2)5(6,7)8/h3H2,1-2H3,(H,9,11)
InChIKeyQLUIXGRLOVOOAD-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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Related Compounds

sym-Diethylurea
CID 12194
N-Ethyl-N'-methylurea
CID 206567
Urea, 1,1-dimethyl-3-ethyl-
CID 210410
1-Ethyl-1,3-dimethylurea
CID 18954292
1,3-Bis(2,2,2-trifluoroethyl)urea
CID 251729
Methyldiethylurea
CID 22263783
3-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-1,1-dimethylurea
CID 13789390
1-(2-Methylpropyl)-3-(2,2,2-trifluoroethyl)urea
CID 115575963
1-Methyl-3-(2,2,2-trifluoroethyl)urea
CID 251518
1-(2-Fluoroethyl)-3-methylurea
CID 258704
2,2,2-trifluoro-N-[1-(methylamino)ethyl]acetamide
CID 18187974
N,N-Diethyl-N'-(trifluoromethyl)urea
CID 21511682

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-(trifluoromethyl)urea?
The IUPAC name of 3-ethyl-1-methyl-1-(trifluoromethyl)urea (CID 87182364) is 3-ethyl-1-methyl-1-(trifluoromethyl)urea.
What is the SMILES notation for 3-ethyl-1-methyl-1-(trifluoromethyl)urea?
The canonical SMILES for 3-ethyl-1-methyl-1-(trifluoromethyl)urea is CCNC(=O)N(C)C(F)(F)F.
What is the InChIKey of 3-ethyl-1-methyl-1-(trifluoromethyl)urea?
The InChIKey is QLUIXGRLOVOOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3N2O/c1-3-9-4(11)10(2)5(6,7)8/h3H2,1-2H3,(H,9,11).
What are the key properties of 3-ethyl-1-methyl-1-(trifluoromethyl)urea?
3-ethyl-1-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 3-ethyl-1-methyl-1-(trifluoromethyl)urea is sourced from PubChem (CID 87182364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).