N-(3-amino-3-hydroxyiminopropyl)-3,3-difluoro-N-methylcyclohexane-1-carboxamide

C11H19F2N3O2 — CID 114226551

IUPACN-(3-amino-3-hydroxyiminopropyl)-3,3-difluoro-N-methylcyclohexane-1-carboxamide
SMILESCN(CCC(N)=NO)C(=O)C1CCCC(F)(F)C1
InChIInChI=1S/C11H19F2N3O2/c1-16(6-4-9(14)15-18)10(17)8-3-2-5-11(12,13)7-8/h8,18H,2-7H2,1H3,(H2,14,15)
InChIKeySBBAHVAZNRVJNR-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.41
Rot. Bonds4

About N-(3-amino-3-hydroxyiminopropyl)-3,3-difluoro-N-methylcyclohexane-1-carboxamide

N-(3-amino-3-hydroxyiminopropyl)-3,3-difluoro-N-methylcyclohexane-1-carboxamide (PubChem CID 114226551) has the molecular formula C11H19F2N3O2 and a molecular weight of 263.29 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyiminopropyl)-3,3-difluoro-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyiminopropyl)-3,3-difluoro-N-methylcyclohexane-1-carboxamide
PubChem CID114226551
Molecular FormulaC11H19F2N3O2
Molecular Weight263.29 g/mol
Exact Mass263.14
IUPAC NameN-(3-amino-3-hydroxyiminopropyl)-3,3-difluoro-N-methylcyclohexane-1-carboxamide
SMILESCN(CCC(N)=NO)C(=O)C1CCCC(F)(F)C1
InChIInChI=1S/C11H19F2N3O2/c1-16(6-4-9(14)15-18)10(17)8-3-2-5-11(12,13)7-8/h8,18H,2-7H2,1H3,(H2,14,15)
InChIKeySBBAHVAZNRVJNR-UHFFFAOYSA-N
XLogP1.41
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.41
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-hydroxyiminopropyl)-3,3-difluoro-N-methylcyclohexane-1-carboxamide?
The IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-3,3-difluoro-N-methylcyclohexane-1-carboxamide (CID 114226551) is N-(3-amino-3-hydroxyiminopropyl)-3,3-difluoro-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-(3-amino-3-hydroxyiminopropyl)-3,3-difluoro-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-(3-amino-3-hydroxyiminopropyl)-3,3-difluoro-N-methylcyclohexane-1-carboxamide is CN(CCC(N)=NO)C(=O)C1CCCC(F)(F)C1.
What is the InChIKey of N-(3-amino-3-hydroxyiminopropyl)-3,3-difluoro-N-methylcyclohexane-1-carboxamide?
The InChIKey is SBBAHVAZNRVJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2N3O2/c1-16(6-4-9(14)15-18)10(17)8-3-2-5-11(12,13)7-8/h8,18H,2-7H2,1H3,(H2,14,15).
What are the key properties of N-(3-amino-3-hydroxyiminopropyl)-3,3-difluoro-N-methylcyclohexane-1-carboxamide?
N-(3-amino-3-hydroxyiminopropyl)-3,3-difluoro-N-methylcyclohexane-1-carboxamide has a molecular weight of 263.29 g/mol, XLogP of 1.41, 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-hydroxyiminopropyl)-3,3-difluoro-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 114226551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).