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

C11H20F3N3O — CID 103370835

IUPAC3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepan-1-yl]methyl]propanimidamide
SMILES[H]/N=C(\N)C(CN1CCCCCC1CO)C(F)(F)F
InChIInChI=1S/C11H20F3N3O/c12-11(13,14)9(10(15)16)6-17-5-3-1-2-4-8(17)7-18/h8-9,18H,1-7H2,(H3,15,16)
InChIKeyQQBMYCBYOXHUOJ-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.34
Rot. Bonds4

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

3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepan-1-yl]methyl]propanimidamide (PubChem CID 103370835) has the molecular formula C11H20F3N3O and a molecular weight of 267.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepan-1-yl]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepan-1-yl]methyl]propanimidamide
PubChem CID103370835
Molecular FormulaC11H20F3N3O
Molecular Weight267.29 g/mol
Exact Mass267.16
IUPAC Name3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepan-1-yl]methyl]propanimidamide
SMILES[H]/N=C(\N)C(CN1CCCCCC1CO)C(F)(F)F
InChIInChI=1S/C11H20F3N3O/c12-11(13,14)9(10(15)16)6-17-5-3-1-2-4-8(17)7-18/h8-9,18H,1-7H2,(H3,15,16)
InChIKeyQQBMYCBYOXHUOJ-UHFFFAOYSA-N
XLogP1.34
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.34
H-Bond Donors ≤ 53
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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Related Compounds

[1-[2-(Aminomethyl)-3,3,3-trifluoropropyl]azepan-2-yl]methanol
CID 103366473
3,3,3-trifluoro-N'-hydroxy-2-[[2-(hydroxymethyl)azepan-1-yl]methyl]propanimidamide
CID 103370223
3,3,3-Trifluoro-2-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]propanimidamide
CID 113808114
3,3,3-Trifluoro-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]propanimidamide
CID 113808129
3,3,3-Trifluoro-2-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]propanimidamide
CID 113808148
N'-hydroxy-3-[2-(hydroxymethyl)azepan-1-yl]propanimidamide
CID 104891514
N'-hydroxy-3-[2-(hydroxymethyl)azepan-1-yl]-2-methylpropanimidamide
CID 104891515
3-[2-(Hydroxymethyl)azepan-1-yl]pentanimidamide
CID 116635000
3-[2-(Hydroxymethyl)azepan-1-yl]butanimidamide
CID 116635002
3-[2-(Hydroxymethyl)azepan-1-yl]-2-methylpropanimidamide
CID 116635005
5-[2-(Hydroxymethyl)azepan-1-yl]pentanimidamide
CID 116635006
2-[2-(Hydroxymethyl)azepan-1-yl]butanimidamide
CID 116635012

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepan-1-yl]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepan-1-yl]methyl]propanimidamide (CID 103370835) is 3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepan-1-yl]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepan-1-yl]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepan-1-yl]methyl]propanimidamide is [H]/N=C(\N)C(CN1CCCCCC1CO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepan-1-yl]methyl]propanimidamide?
The InChIKey is QQBMYCBYOXHUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3O/c12-11(13,14)9(10(15)16)6-17-5-3-1-2-4-8(17)7-18/h8-9,18H,1-7H2,(H3,15,16).
What are the key properties of 3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepan-1-yl]methyl]propanimidamide?
3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepan-1-yl]methyl]propanimidamide has a molecular weight of 267.29 g/mol, XLogP of 1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepan-1-yl]methyl]propanimidamide is sourced from PubChem (CID 103370835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).