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

C11H19F3N4O2 — CID 104858940

IUPAC1-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]-3-(2,2,2-trifluoroethyl)urea
SMILESNC(=NO)C1(NC(=O)NCC(F)(F)F)CCCCCC1
InChIInChI=1S/C11H19F3N4O2/c12-11(13,14)7-16-9(19)17-10(8(15)18-20)5-3-1-2-4-6-10/h20H,1-7H2,(H2,15,18)(H2,16,17,19)
InChIKeyQXIKOASNDFILTA-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.69
Rot. Bonds3

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

1-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 104858940) has the molecular formula C11H19F3N4O2 and a molecular weight of 296.29 g/mol. Its IUPAC name is 1-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID104858940
Molecular FormulaC11H19F3N4O2
Molecular Weight296.29 g/mol
Exact Mass296.15
IUPAC Name1-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]-3-(2,2,2-trifluoroethyl)urea
SMILESNC(=NO)C1(NC(=O)NCC(F)(F)F)CCCCCC1
InChIInChI=1S/C11H19F3N4O2/c12-11(13,14)7-16-9(19)17-10(8(15)18-20)5-3-1-2-4-6-10/h20H,1-7H2,(H2,15,18)(H2,16,17,19)
InChIKeyQXIKOASNDFILTA-UHFFFAOYSA-N
XLogP1.69
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.69
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)cycloheptyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]-3-(2,2,2-trifluoroethyl)urea (CID 104858940) is 1-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]-3-(2,2,2-trifluoroethyl)urea is NC(=NO)C1(NC(=O)NCC(F)(F)F)CCCCCC1.
What is the InChIKey of 1-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is QXIKOASNDFILTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N4O2/c12-11(13,14)7-16-9(19)17-10(8(15)18-20)5-3-1-2-4-6-10/h20H,1-7H2,(H2,15,18)(H2,16,17,19).
What are the key properties of 1-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]-3-(2,2,2-trifluoroethyl)urea?
1-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 296.29 g/mol, XLogP of 1.69, 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)cycloheptyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 104858940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).