2-[(4,4-dimethylazepan-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C12H22F3N3O — CID 103369912

IUPAC2-[(4,4-dimethylazepan-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCC1(C)CCCN(CC(C(N)=NO)C(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3O/c1-11(2)4-3-6-18(7-5-11)8-9(10(16)17-19)12(13,14)15/h9,19H,3-8H2,1-2H3,(H2,16,17)
InChIKeyQJAVIXIEKPLPQY-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.42
Rot. Bonds3

About 2-[(4,4-dimethylazepan-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[(4,4-dimethylazepan-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103369912) has the molecular formula C12H22F3N3O and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-[(4,4-dimethylazepan-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[(4,4-dimethylazepan-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103369912
Molecular FormulaC12H22F3N3O
Molecular Weight281.32 g/mol
Exact Mass281.17
IUPAC Name2-[(4,4-dimethylazepan-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCC1(C)CCCN(CC(C(N)=NO)C(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3O/c1-11(2)4-3-6-18(7-5-11)8-9(10(16)17-19)12(13,14)15/h9,19H,3-8H2,1-2H3,(H2,16,17)
InChIKeyQJAVIXIEKPLPQY-UHFFFAOYSA-N
XLogP2.42
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.42
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 2-[(4,4-dimethylazepan-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[(4,4-dimethylazepan-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103369912) is 2-[(4,4-dimethylazepan-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[(4,4-dimethylazepan-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[(4,4-dimethylazepan-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is CC1(C)CCCN(CC(C(N)=NO)C(F)(F)F)CC1.
What is the InChIKey of 2-[(4,4-dimethylazepan-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is QJAVIXIEKPLPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O/c1-11(2)4-3-6-18(7-5-11)8-9(10(16)17-19)12(13,14)15/h9,19H,3-8H2,1-2H3,(H2,16,17).
What are the key properties of 2-[(4,4-dimethylazepan-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[(4,4-dimethylazepan-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 281.32 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethylazepan-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103369912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).