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

C10H15F3N2O — CID 115595052

IUPAC1-(cyclohex-3-en-1-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC1CC=CCC1)NCC(F)(F)F
InChIInChI=1S/C10H15F3N2O/c11-10(12,13)7-15-9(16)14-6-8-4-2-1-3-5-8/h1-2,8H,3-7H2,(H2,14,15,16)
InChIKeyRDCSPKGTPLWHBM-UHFFFAOYSA-N
MW236.24 g/mol
LogP2.20
Rot. Bonds3

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

1-(cyclohex-3-en-1-ylmethyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115595052) has the molecular formula C10H15F3N2O and a molecular weight of 236.24 g/mol. Its IUPAC name is 1-(cyclohex-3-en-1-ylmethyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(cyclohex-3-en-1-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID115595052
Molecular FormulaC10H15F3N2O
Molecular Weight236.24 g/mol
Exact Mass236.11
IUPAC Name1-(cyclohex-3-en-1-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC1CC=CCC1)NCC(F)(F)F
InChIInChI=1S/C10H15F3N2O/c11-10(12,13)7-15-9(16)14-6-8-4-2-1-3-5-8/h1-2,8H,3-7H2,(H2,14,15,16)
InChIKeyRDCSPKGTPLWHBM-UHFFFAOYSA-N
XLogP2.20
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
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-(cyclohex-3-en-1-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(cyclohex-3-en-1-ylmethyl)-3-(2,2,2-trifluoroethyl)urea (CID 115595052) is 1-(cyclohex-3-en-1-ylmethyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(cyclohex-3-en-1-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(cyclohex-3-en-1-ylmethyl)-3-(2,2,2-trifluoroethyl)urea is O=C(NCC1CC=CCC1)NCC(F)(F)F.
What is the InChIKey of 1-(cyclohex-3-en-1-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is RDCSPKGTPLWHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O/c11-10(12,13)7-15-9(16)14-6-8-4-2-1-3-5-8/h1-2,8H,3-7H2,(H2,14,15,16).
What are the key properties of 1-(cyclohex-3-en-1-ylmethyl)-3-(2,2,2-trifluoroethyl)urea?
1-(cyclohex-3-en-1-ylmethyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 236.24 g/mol, XLogP of 2.20, 3 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-ylmethyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115595052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).