1-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]-3-(2,2,2-trifluoroethyl)urea

C12H21F3N4O2 — CID 104858934

IUPAC1-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]-3-(2,2,2-trifluoroethyl)urea
SMILESNC(=NO)C1(NC(=O)NCC(F)(F)F)CCCCCCC1
InChIInChI=1S/C12H21F3N4O2/c13-12(14,15)8-17-10(20)18-11(9(16)19-21)6-4-2-1-3-5-7-11/h21H,1-8H2,(H2,16,19)(H2,17,18,20)
InChIKeyMUAMJPCOKWPLCX-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.08
Rot. Bonds3

About 1-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]-3-(2,2,2-trifluoroethyl)urea

1-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 104858934) has the molecular formula C12H21F3N4O2 and a molecular weight of 310.32 g/mol. Its IUPAC name is 1-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID104858934
Molecular FormulaC12H21F3N4O2
Molecular Weight310.32 g/mol
Exact Mass310.16
IUPAC Name1-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]-3-(2,2,2-trifluoroethyl)urea
SMILESNC(=NO)C1(NC(=O)NCC(F)(F)F)CCCCCCC1
InChIInChI=1S/C12H21F3N4O2/c13-12(14,15)8-17-10(20)18-11(9(16)19-21)6-4-2-1-3-5-7-11/h21H,1-8H2,(H2,16,19)(H2,17,18,20)
InChIKeyMUAMJPCOKWPLCX-UHFFFAOYSA-N
XLogP2.08
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]-3-(2,2,2-trifluoroethyl)urea (CID 104858934) is 1-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]-3-(2,2,2-trifluoroethyl)urea is NC(=NO)C1(NC(=O)NCC(F)(F)F)CCCCCCC1.
What is the InChIKey of 1-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is MUAMJPCOKWPLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N4O2/c13-12(14,15)8-17-10(20)18-11(9(16)19-21)6-4-2-1-3-5-7-11/h21H,1-8H2,(H2,16,19)(H2,17,18,20).
What are the key properties of 1-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]-3-(2,2,2-trifluoroethyl)urea?
1-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 310.32 g/mol, XLogP of 2.08, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 104858934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).