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

C9H15F3N4O2 — CID 104858936

IUPAC1-[1-(N'-hydroxycarbamimidoyl)cyclopentyl]-3-(2,2,2-trifluoroethyl)urea
SMILESNC(=NO)C1(NC(=O)NCC(F)(F)F)CCCC1
InChIInChI=1S/C9H15F3N4O2/c10-9(11,12)5-14-7(17)15-8(6(13)16-18)3-1-2-4-8/h18H,1-5H2,(H2,13,16)(H2,14,15,17)
InChIKeyIAASZPLGMQPQNZ-UHFFFAOYSA-N
MW268.24 g/mol
LogP0.91
Rot. Bonds3

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

1-[1-(N'-hydroxycarbamimidoyl)cyclopentyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 104858936) has the molecular formula C9H15F3N4O2 and a molecular weight of 268.24 g/mol. Its IUPAC name is 1-[1-(N'-hydroxycarbamimidoyl)cyclopentyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[1-(N'-hydroxycarbamimidoyl)cyclopentyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID104858936
Molecular FormulaC9H15F3N4O2
Molecular Weight268.24 g/mol
Exact Mass268.11
IUPAC Name1-[1-(N'-hydroxycarbamimidoyl)cyclopentyl]-3-(2,2,2-trifluoroethyl)urea
SMILESNC(=NO)C1(NC(=O)NCC(F)(F)F)CCCC1
InChIInChI=1S/C9H15F3N4O2/c10-9(11,12)5-14-7(17)15-8(6(13)16-18)3-1-2-4-8/h18H,1-5H2,(H2,13,16)(H2,14,15,17)
InChIKeyIAASZPLGMQPQNZ-UHFFFAOYSA-N
XLogP0.91
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 50.91
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)cyclopentyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[1-(N'-hydroxycarbamimidoyl)cyclopentyl]-3-(2,2,2-trifluoroethyl)urea (CID 104858936) is 1-[1-(N'-hydroxycarbamimidoyl)cyclopentyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[1-(N'-hydroxycarbamimidoyl)cyclopentyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[1-(N'-hydroxycarbamimidoyl)cyclopentyl]-3-(2,2,2-trifluoroethyl)urea is NC(=NO)C1(NC(=O)NCC(F)(F)F)CCCC1.
What is the InChIKey of 1-[1-(N'-hydroxycarbamimidoyl)cyclopentyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is IAASZPLGMQPQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4O2/c10-9(11,12)5-14-7(17)15-8(6(13)16-18)3-1-2-4-8/h18H,1-5H2,(H2,13,16)(H2,14,15,17).
What are the key properties of 1-[1-(N'-hydroxycarbamimidoyl)cyclopentyl]-3-(2,2,2-trifluoroethyl)urea?
1-[1-(N'-hydroxycarbamimidoyl)cyclopentyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 268.24 g/mol, XLogP of 0.91, 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)cyclopentyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 104858936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).