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

C9H13F3N2O — CID 115640215

IUPAC1-cyclohex-3-en-1-yl-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)NC1CC=CCC1
InChIInChI=1S/C9H13F3N2O/c10-9(11,12)6-13-8(15)14-7-4-2-1-3-5-7/h1-2,7H,3-6H2,(H2,13,14,15)
InChIKeyUJWBPLSBZUJLHV-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.96
Rot. Bonds2

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

1-cyclohex-3-en-1-yl-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115640215) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 1-cyclohex-3-en-1-yl-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-cyclohex-3-en-1-yl-3-(2,2,2-trifluoroethyl)urea
PubChem CID115640215
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name1-cyclohex-3-en-1-yl-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)NC1CC=CCC1
InChIInChI=1S/C9H13F3N2O/c10-9(11,12)6-13-8(15)14-7-4-2-1-3-5-7/h1-2,7H,3-6H2,(H2,13,14,15)
InChIKeyUJWBPLSBZUJLHV-UHFFFAOYSA-N
XLogP1.96
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.96
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-cyclohex-3-en-1-yl-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-cyclohex-3-en-1-yl-3-(2,2,2-trifluoroethyl)urea (CID 115640215) is 1-cyclohex-3-en-1-yl-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-cyclohex-3-en-1-yl-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-cyclohex-3-en-1-yl-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)NC1CC=CCC1.
What is the InChIKey of 1-cyclohex-3-en-1-yl-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is UJWBPLSBZUJLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c10-9(11,12)6-13-8(15)14-7-4-2-1-3-5-7/h1-2,7H,3-6H2,(H2,13,14,15).
What are the key properties of 1-cyclohex-3-en-1-yl-3-(2,2,2-trifluoroethyl)urea?
1-cyclohex-3-en-1-yl-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 222.21 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohex-3-en-1-yl-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115640215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).