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

C5H9F3N2O — CID 54139920

IUPAC1-ethyl-3-(2,2,2-trifluoroethyl)urea
SMILESCCNC(=O)NCC(F)(F)F
InChIInChI=1S/C5H9F3N2O/c1-2-9-4(11)10-3-5(6,7)8/h2-3H2,1H3,(H2,9,10,11)
InChIKeyOAJJOKJYNJEIEF-UHFFFAOYSA-N
MW170.13 g/mol
LogP0.87
Rot. Bonds2

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

1-ethyl-3-(2,2,2-trifluoroethyl)urea (PubChem CID 54139920) has the molecular formula C5H9F3N2O and a molecular weight of 170.13 g/mol. Its IUPAC name is 1-ethyl-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-ethyl-3-(2,2,2-trifluoroethyl)urea
PubChem CID54139920
Molecular FormulaC5H9F3N2O
Molecular Weight170.13 g/mol
Exact Mass170.07
IUPAC Name1-ethyl-3-(2,2,2-trifluoroethyl)urea
SMILESCCNC(=O)NCC(F)(F)F
InChIInChI=1S/C5H9F3N2O/c1-2-9-4(11)10-3-5(6,7)8/h2-3H2,1H3,(H2,9,10,11)
InChIKeyOAJJOKJYNJEIEF-UHFFFAOYSA-N
XLogP0.87
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

sym-Diethylurea
CID 12194
N-Ethyl-N'-methylurea
CID 206567
Urea, 1,1-dimethyl-3-ethyl-
CID 210410
(2,2,2-Trifluoroethyl)urea
CID 251521
1-[(2S)-butan-2-yl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea
CID 2276889
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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-ethyl-3-(2,2,2-trifluoroethyl)urea (CID 54139920) is 1-ethyl-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-ethyl-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-ethyl-3-(2,2,2-trifluoroethyl)urea is CCNC(=O)NCC(F)(F)F.
What is the InChIKey of 1-ethyl-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is OAJJOKJYNJEIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3N2O/c1-2-9-4(11)10-3-5(6,7)8/h2-3H2,1H3,(H2,9,10,11).
What are the key properties of 1-ethyl-3-(2,2,2-trifluoroethyl)urea?
1-ethyl-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 170.13 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 54139920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).