(5,5-difluoro-1-methylpiperidin-3-yl)methyl carbamimidate

C8H15F2N3O — CID 166929280

IUPAC(5,5-difluoro-1-methylpiperidin-3-yl)methyl carbamimidate
SMILES[H]/N=C(\N)OCC1CN(C)CC(F)(F)C1
InChIInChI=1S/C8H15F2N3O/c1-13-3-6(4-14-7(11)12)2-8(9,10)5-13/h6H,2-5H2,1H3,(H3,11,12)
InChIKeyZPUBXURNYWTCMC-UHFFFAOYSA-N
MW207.22 g/mol
LogP0.48
Rot. Bonds2

About (5,5-difluoro-1-methylpiperidin-3-yl)methyl carbamimidate

(5,5-difluoro-1-methylpiperidin-3-yl)methyl carbamimidate (PubChem CID 166929280) has the molecular formula C8H15F2N3O and a molecular weight of 207.22 g/mol. Its IUPAC name is (5,5-difluoro-1-methylpiperidin-3-yl)methyl carbamimidate.

Molecular Properties

Compound Name(5,5-difluoro-1-methylpiperidin-3-yl)methyl carbamimidate
PubChem CID166929280
Molecular FormulaC8H15F2N3O
Molecular Weight207.22 g/mol
Exact Mass207.12
IUPAC Name(5,5-difluoro-1-methylpiperidin-3-yl)methyl carbamimidate
SMILES[H]/N=C(\N)OCC1CN(C)CC(F)(F)C1
InChIInChI=1S/C8H15F2N3O/c1-13-3-6(4-14-7(11)12)2-8(9,10)5-13/h6H,2-5H2,1H3,(H3,11,12)
InChIKeyZPUBXURNYWTCMC-UHFFFAOYSA-N
XLogP0.48
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 50.48
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'}

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Frequently Asked Questions

What is the IUPAC name of (5,5-difluoro-1-methylpiperidin-3-yl)methyl carbamimidate?
The IUPAC name of (5,5-difluoro-1-methylpiperidin-3-yl)methyl carbamimidate (CID 166929280) is (5,5-difluoro-1-methylpiperidin-3-yl)methyl carbamimidate.
What is the SMILES notation for (5,5-difluoro-1-methylpiperidin-3-yl)methyl carbamimidate?
The canonical SMILES for (5,5-difluoro-1-methylpiperidin-3-yl)methyl carbamimidate is [H]/N=C(\N)OCC1CN(C)CC(F)(F)C1.
What is the InChIKey of (5,5-difluoro-1-methylpiperidin-3-yl)methyl carbamimidate?
The InChIKey is ZPUBXURNYWTCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2N3O/c1-13-3-6(4-14-7(11)12)2-8(9,10)5-13/h6H,2-5H2,1H3,(H3,11,12).
What are the key properties of (5,5-difluoro-1-methylpiperidin-3-yl)methyl carbamimidate?
(5,5-difluoro-1-methylpiperidin-3-yl)methyl carbamimidate has a molecular weight of 207.22 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-difluoro-1-methylpiperidin-3-yl)methyl carbamimidate is sourced from PubChem (CID 166929280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).