1-but-3-en-2-yl-3-(2,2,2-trifluoroethyl)urea

C7H11F3N2O — CID 115690766

IUPAC1-but-3-en-2-yl-3-(2,2,2-trifluoroethyl)urea
SMILESC=CC(C)NC(=O)NCC(F)(F)F
InChIInChI=1S/C7H11F3N2O/c1-3-5(2)12-6(13)11-4-7(8,9)10/h3,5H,1,4H2,2H3,(H2,11,12,13)
InChIKeyNHUVRESXFIQVDJ-UHFFFAOYSA-N
MW196.17 g/mol
LogP1.42
Rot. Bonds3

About 1-but-3-en-2-yl-3-(2,2,2-trifluoroethyl)urea

1-but-3-en-2-yl-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115690766) has the molecular formula C7H11F3N2O and a molecular weight of 196.17 g/mol. Its IUPAC name is 1-but-3-en-2-yl-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-but-3-en-2-yl-3-(2,2,2-trifluoroethyl)urea
PubChem CID115690766
Molecular FormulaC7H11F3N2O
Molecular Weight196.17 g/mol
Exact Mass196.08
IUPAC Name1-but-3-en-2-yl-3-(2,2,2-trifluoroethyl)urea
SMILESC=CC(C)NC(=O)NCC(F)(F)F
InChIInChI=1S/C7H11F3N2O/c1-3-5(2)12-6(13)11-4-7(8,9)10/h3,5H,1,4H2,2H3,(H2,11,12,13)
InChIKeyNHUVRESXFIQVDJ-UHFFFAOYSA-N
XLogP1.42
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-en-2-yl-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-but-3-en-2-yl-3-(2,2,2-trifluoroethyl)urea (CID 115690766) is 1-but-3-en-2-yl-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-but-3-en-2-yl-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-but-3-en-2-yl-3-(2,2,2-trifluoroethyl)urea is C=CC(C)NC(=O)NCC(F)(F)F.
What is the InChIKey of 1-but-3-en-2-yl-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is NHUVRESXFIQVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O/c1-3-5(2)12-6(13)11-4-7(8,9)10/h3,5H,1,4H2,2H3,(H2,11,12,13).
What are the key properties of 1-but-3-en-2-yl-3-(2,2,2-trifluoroethyl)urea?
1-but-3-en-2-yl-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 196.17 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-en-2-yl-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115690766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).