1-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide

C13H22F3N3O2 — CID 76921377

IUPAC1-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
SMILESCC(C)N(CC(F)(F)F)C(=O)C1(C(N)=NO)CCCCC1
InChIInChI=1S/C13H22F3N3O2/c1-9(2)19(8-13(14,15)16)11(20)12(10(17)18-21)6-4-3-5-7-12/h9,21H,3-8H2,1-2H3,(H2,17,18)
InChIKeyYWHOJFWBDPQSKK-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.48
Rot. Bonds4

About 1-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide

1-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide (PubChem CID 76921377) has the molecular formula C13H22F3N3O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 1-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
PubChem CID76921377
Molecular FormulaC13H22F3N3O2
Molecular Weight309.33 g/mol
Exact Mass309.17
IUPAC Name1-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
SMILESCC(C)N(CC(F)(F)F)C(=O)C1(C(N)=NO)CCCCC1
InChIInChI=1S/C13H22F3N3O2/c1-9(2)19(8-13(14,15)16)11(20)12(10(17)18-21)6-4-3-5-7-12/h9,21H,3-8H2,1-2H3,(H2,17,18)
InChIKeyYWHOJFWBDPQSKK-UHFFFAOYSA-N
XLogP2.48
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.48
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-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide (CID 76921377) is 1-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide is CC(C)N(CC(F)(F)F)C(=O)C1(C(N)=NO)CCCCC1.
What is the InChIKey of 1-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide?
The InChIKey is YWHOJFWBDPQSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O2/c1-9(2)19(8-13(14,15)16)11(20)12(10(17)18-21)6-4-3-5-7-12/h9,21H,3-8H2,1-2H3,(H2,17,18).
What are the key properties of 1-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide?
1-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide has a molecular weight of 309.33 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 76921377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).