N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-2-(trifluoromethyl)cyclohexane-1-carboxamide

C13H22F3N3O2 — CID 104622540

IUPACN-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(CN(C)C(=O)C1CCCCC1C(F)(F)F)C(N)=NO
InChIInChI=1S/C13H22F3N3O2/c1-8(11(17)18-21)7-19(2)12(20)9-5-3-4-6-10(9)13(14,15)16/h8-10,21H,3-7H2,1-2H3,(H2,17,18)
InChIKeyZLHUCZURQDEBIF-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.20
Rot. Bonds4

About N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-2-(trifluoromethyl)cyclohexane-1-carboxamide

N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 104622540) has the molecular formula C13H22F3N3O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID104622540
Molecular FormulaC13H22F3N3O2
Molecular Weight309.33 g/mol
Exact Mass309.17
IUPAC NameN-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(CN(C)C(=O)C1CCCCC1C(F)(F)F)C(N)=NO
InChIInChI=1S/C13H22F3N3O2/c1-8(11(17)18-21)7-19(2)12(20)9-5-3-4-6-10(9)13(14,15)16/h8-10,21H,3-7H2,1-2H3,(H2,17,18)
InChIKeyZLHUCZURQDEBIF-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
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 N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 104622540) is N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-2-(trifluoromethyl)cyclohexane-1-carboxamide is CC(CN(C)C(=O)C1CCCCC1C(F)(F)F)C(N)=NO.
What is the InChIKey of N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is ZLHUCZURQDEBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O2/c1-8(11(17)18-21)7-19(2)12(20)9-5-3-4-6-10(9)13(14,15)16/h8-10,21H,3-7H2,1-2H3,(H2,17,18).
What are the key properties of N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-2-(trifluoromethyl)cyclohexane-1-carboxamide?
N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 309.33 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 104622540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).