1-ethyl-3-(6,6,6-trifluorohex-1-en-3-yl)urea

C9H15F3N2O — CID 163278773

IUPAC1-ethyl-3-(6,6,6-trifluorohex-1-en-3-yl)urea
SMILESC=CC(CCC(F)(F)F)NC(=O)NCC
InChIInChI=1S/C9H15F3N2O/c1-3-7(5-6-9(10,11)12)14-8(15)13-4-2/h3,7H,1,4-6H2,2H3,(H2,13,14,15)
InChIKeyKWIPHKWKAQBGTP-UHFFFAOYSA-N
MW224.23 g/mol
LogP2.20
Rot. Bonds5

About 1-ethyl-3-(6,6,6-trifluorohex-1-en-3-yl)urea

1-ethyl-3-(6,6,6-trifluorohex-1-en-3-yl)urea (PubChem CID 163278773) has the molecular formula C9H15F3N2O and a molecular weight of 224.23 g/mol. Its IUPAC name is 1-ethyl-3-(6,6,6-trifluorohex-1-en-3-yl)urea.

Molecular Properties

Compound Name1-ethyl-3-(6,6,6-trifluorohex-1-en-3-yl)urea
PubChem CID163278773
Molecular FormulaC9H15F3N2O
Molecular Weight224.23 g/mol
Exact Mass224.11
IUPAC Name1-ethyl-3-(6,6,6-trifluorohex-1-en-3-yl)urea
SMILESC=CC(CCC(F)(F)F)NC(=O)NCC
InChIInChI=1S/C9H15F3N2O/c1-3-7(5-6-9(10,11)12)14-8(15)13-4-2/h3,7H,1,4-6H2,2H3,(H2,13,14,15)
InChIKeyKWIPHKWKAQBGTP-UHFFFAOYSA-N
XLogP2.20
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 52.20
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-ethyl-3-(6,6,6-trifluorohex-1-en-3-yl)urea?
The IUPAC name of 1-ethyl-3-(6,6,6-trifluorohex-1-en-3-yl)urea (CID 163278773) is 1-ethyl-3-(6,6,6-trifluorohex-1-en-3-yl)urea.
What is the SMILES notation for 1-ethyl-3-(6,6,6-trifluorohex-1-en-3-yl)urea?
The canonical SMILES for 1-ethyl-3-(6,6,6-trifluorohex-1-en-3-yl)urea is C=CC(CCC(F)(F)F)NC(=O)NCC.
What is the InChIKey of 1-ethyl-3-(6,6,6-trifluorohex-1-en-3-yl)urea?
The InChIKey is KWIPHKWKAQBGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O/c1-3-7(5-6-9(10,11)12)14-8(15)13-4-2/h3,7H,1,4-6H2,2H3,(H2,13,14,15).
What are the key properties of 1-ethyl-3-(6,6,6-trifluorohex-1-en-3-yl)urea?
1-ethyl-3-(6,6,6-trifluorohex-1-en-3-yl)urea has a molecular weight of 224.23 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(6,6,6-trifluorohex-1-en-3-yl)urea is sourced from PubChem (CID 163278773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).