1-oct-2-enyl-3-(trifluoromethyl)urea

C10H17F3N2O — CID 54230568

IUPAC1-oct-2-enyl-3-(trifluoromethyl)urea
SMILESCCCCCC=CCNC(=O)NC(F)(F)F
InChIInChI=1S/C10H17F3N2O/c1-2-3-4-5-6-7-8-14-9(16)15-10(11,12)13/h6-7H,2-5,8H2,1H3,(H2,14,15,16)
InChIKeyQIYLPCRBLLRCEI-UHFFFAOYSA-N
MW238.25 g/mol
LogP2.94
Rot. Bonds6

About 1-oct-2-enyl-3-(trifluoromethyl)urea

1-oct-2-enyl-3-(trifluoromethyl)urea (PubChem CID 54230568) has the molecular formula C10H17F3N2O and a molecular weight of 238.25 g/mol. Its IUPAC name is 1-oct-2-enyl-3-(trifluoromethyl)urea.

Molecular Properties

Compound Name1-oct-2-enyl-3-(trifluoromethyl)urea
PubChem CID54230568
Molecular FormulaC10H17F3N2O
Molecular Weight238.25 g/mol
Exact Mass238.13
IUPAC Name1-oct-2-enyl-3-(trifluoromethyl)urea
SMILESCCCCCC=CCNC(=O)NC(F)(F)F
InChIInChI=1S/C10H17F3N2O/c1-2-3-4-5-6-7-8-14-9(16)15-10(11,12)13/h6-7H,2-5,8H2,1H3,(H2,14,15,16)
InChIKeyQIYLPCRBLLRCEI-UHFFFAOYSA-N
XLogP2.94
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-oct-2-enyl-3-(trifluoromethyl)urea?
The IUPAC name of 1-oct-2-enyl-3-(trifluoromethyl)urea (CID 54230568) is 1-oct-2-enyl-3-(trifluoromethyl)urea.
What is the SMILES notation for 1-oct-2-enyl-3-(trifluoromethyl)urea?
The canonical SMILES for 1-oct-2-enyl-3-(trifluoromethyl)urea is CCCCCC=CCNC(=O)NC(F)(F)F.
What is the InChIKey of 1-oct-2-enyl-3-(trifluoromethyl)urea?
The InChIKey is QIYLPCRBLLRCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O/c1-2-3-4-5-6-7-8-14-9(16)15-10(11,12)13/h6-7H,2-5,8H2,1H3,(H2,14,15,16).
What are the key properties of 1-oct-2-enyl-3-(trifluoromethyl)urea?
1-oct-2-enyl-3-(trifluoromethyl)urea has a molecular weight of 238.25 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oct-2-enyl-3-(trifluoromethyl)urea is sourced from PubChem (CID 54230568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).