3,3,3-trifluoro-2-[(3-propoxypiperidin-1-yl)methyl]propanimidamide

C12H22F3N3O — CID 103370657

IUPAC3,3,3-trifluoro-2-[(3-propoxypiperidin-1-yl)methyl]propanimidamide
SMILES[H]/N=C(\N)C(CN1CCCC(OCCC)C1)C(F)(F)F
InChIInChI=1S/C12H22F3N3O/c1-2-6-19-9-4-3-5-18(7-9)8-10(11(16)17)12(13,14)15/h9-10H,2-8H2,1H3,(H3,16,17)
InChIKeyNCWUMZWJWBWKOP-UHFFFAOYSA-N
MW281.32 g/mol
LogP1.99
Rot. Bonds6

About 3,3,3-trifluoro-2-[(3-propoxypiperidin-1-yl)methyl]propanimidamide

3,3,3-trifluoro-2-[(3-propoxypiperidin-1-yl)methyl]propanimidamide (PubChem CID 103370657) has the molecular formula C12H22F3N3O and a molecular weight of 281.32 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-propoxypiperidin-1-yl)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-propoxypiperidin-1-yl)methyl]propanimidamide
PubChem CID103370657
Molecular FormulaC12H22F3N3O
Molecular Weight281.32 g/mol
Exact Mass281.17
IUPAC Name3,3,3-trifluoro-2-[(3-propoxypiperidin-1-yl)methyl]propanimidamide
SMILES[H]/N=C(\N)C(CN1CCCC(OCCC)C1)C(F)(F)F
InChIInChI=1S/C12H22F3N3O/c1-2-6-19-9-4-3-5-18(7-9)8-10(11(16)17)12(13,14)15/h9-10H,2-8H2,1H3,(H3,16,17)
InChIKeyNCWUMZWJWBWKOP-UHFFFAOYSA-N
XLogP1.99
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 51.99
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 3,3,3-trifluoro-2-[(3-propoxypiperidin-1-yl)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-2-[(3-propoxypiperidin-1-yl)methyl]propanimidamide (CID 103370657) is 3,3,3-trifluoro-2-[(3-propoxypiperidin-1-yl)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-propoxypiperidin-1-yl)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-propoxypiperidin-1-yl)methyl]propanimidamide is [H]/N=C(\N)C(CN1CCCC(OCCC)C1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-propoxypiperidin-1-yl)methyl]propanimidamide?
The InChIKey is NCWUMZWJWBWKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O/c1-2-6-19-9-4-3-5-18(7-9)8-10(11(16)17)12(13,14)15/h9-10H,2-8H2,1H3,(H3,16,17).
What are the key properties of 3,3,3-trifluoro-2-[(3-propoxypiperidin-1-yl)methyl]propanimidamide?
3,3,3-trifluoro-2-[(3-propoxypiperidin-1-yl)methyl]propanimidamide has a molecular weight of 281.32 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(3-propoxypiperidin-1-yl)methyl]propanimidamide is sourced from PubChem (CID 103370657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).