1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide

C12H20F3N3O2 — CID 76920818

IUPAC1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide
SMILESCN(CC(F)(F)F)C(=O)C1(C(N)=NO)CCCCCC1
InChIInChI=1S/C12H20F3N3O2/c1-18(8-12(13,14)15)10(19)11(9(16)17-20)6-4-2-3-5-7-11/h20H,2-8H2,1H3,(H2,16,17)
InChIKeyARUZFVYYMIBJEN-UHFFFAOYSA-N
MW295.31 g/mol
LogP2.09
Rot. Bonds3

About 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide

1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide (PubChem CID 76920818) has the molecular formula C12H20F3N3O2 and a molecular weight of 295.31 g/mol. Its IUPAC name is 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide
PubChem CID76920818
Molecular FormulaC12H20F3N3O2
Molecular Weight295.31 g/mol
Exact Mass295.15
IUPAC Name1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide
SMILESCN(CC(F)(F)F)C(=O)C1(C(N)=NO)CCCCCC1
InChIInChI=1S/C12H20F3N3O2/c1-18(8-12(13,14)15)10(19)11(9(16)17-20)6-4-2-3-5-7-11/h20H,2-8H2,1H3,(H2,16,17)
InChIKeyARUZFVYYMIBJEN-UHFFFAOYSA-N
XLogP2.09
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 52.09
H-Bond Donors ≤ 52
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-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide?
The IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide (CID 76920818) is 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide.
What is the SMILES notation for 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide?
The canonical SMILES for 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide is CN(CC(F)(F)F)C(=O)C1(C(N)=NO)CCCCCC1.
What is the InChIKey of 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide?
The InChIKey is ARUZFVYYMIBJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O2/c1-18(8-12(13,14)15)10(19)11(9(16)17-20)6-4-2-3-5-7-11/h20H,2-8H2,1H3,(H2,16,17).
What are the key properties of 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide?
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide has a molecular weight of 295.31 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide is sourced from PubChem (CID 76920818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).