N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]-2-(2,2,2-trifluoroethoxy)acetamide

C12H20F3N3O3 — CID 103211523

IUPACN-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESCC1CCC(NC(=O)COCC(F)(F)F)(C(N)=NO)CC1
InChIInChI=1S/C12H20F3N3O3/c1-8-2-4-11(5-3-8,10(16)18-20)17-9(19)6-21-7-12(13,14)15/h8,20H,2-7H2,1H3,(H2,16,18)(H,17,19)
InChIKeyBPYOJWMBCGQKEN-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.38
Rot. Bonds5

About N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]-2-(2,2,2-trifluoroethoxy)acetamide

N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]-2-(2,2,2-trifluoroethoxy)acetamide (PubChem CID 103211523) has the molecular formula C12H20F3N3O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]-2-(2,2,2-trifluoroethoxy)acetamide.

Molecular Properties

Compound NameN-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]-2-(2,2,2-trifluoroethoxy)acetamide
PubChem CID103211523
Molecular FormulaC12H20F3N3O3
Molecular Weight311.30 g/mol
Exact Mass311.15
IUPAC NameN-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESCC1CCC(NC(=O)COCC(F)(F)F)(C(N)=NO)CC1
InChIInChI=1S/C12H20F3N3O3/c1-8-2-4-11(5-3-8,10(16)18-20)17-9(19)6-21-7-12(13,14)15/h8,20H,2-7H2,1H3,(H2,16,18)(H,17,19)
InChIKeyBPYOJWMBCGQKEN-UHFFFAOYSA-N
XLogP1.38
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The IUPAC name of N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]-2-(2,2,2-trifluoroethoxy)acetamide (CID 103211523) is N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]-2-(2,2,2-trifluoroethoxy)acetamide.
What is the SMILES notation for N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The canonical SMILES for N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]-2-(2,2,2-trifluoroethoxy)acetamide is CC1CCC(NC(=O)COCC(F)(F)F)(C(N)=NO)CC1.
What is the InChIKey of N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The InChIKey is BPYOJWMBCGQKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O3/c1-8-2-4-11(5-3-8,10(16)18-20)17-9(19)6-21-7-12(13,14)15/h8,20H,2-7H2,1H3,(H2,16,18)(H,17,19).
What are the key properties of N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]-2-(2,2,2-trifluoroethoxy)acetamide?
N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]-2-(2,2,2-trifluoroethoxy)acetamide has a molecular weight of 311.30 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]-2-(2,2,2-trifluoroethoxy)acetamide is sourced from PubChem (CID 103211523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).