N'-hydroxy-2-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]ethanimidamide

C9H16F3N3O2 — CID 112737689

IUPACN'-hydroxy-2-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]ethanimidamide
SMILESNC(CN1CCCC(O)(C(F)(F)F)CC1)=NO
InChIInChI=1S/C9H16F3N3O2/c10-9(11,12)8(16)2-1-4-15(5-3-8)6-7(13)14-17/h16-17H,1-6H2,(H2,13,14)
InChIKeyIPEKTFIDCFDLPS-UHFFFAOYSA-N
MW255.24 g/mol
LogP0.51
Rot. Bonds2

About N'-hydroxy-2-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]ethanimidamide

N'-hydroxy-2-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]ethanimidamide (PubChem CID 112737689) has the molecular formula C9H16F3N3O2 and a molecular weight of 255.24 g/mol. Its IUPAC name is N'-hydroxy-2-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]ethanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]ethanimidamide
PubChem CID112737689
Molecular FormulaC9H16F3N3O2
Molecular Weight255.24 g/mol
Exact Mass255.12
IUPAC NameN'-hydroxy-2-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]ethanimidamide
SMILESNC(CN1CCCC(O)(C(F)(F)F)CC1)=NO
InChIInChI=1S/C9H16F3N3O2/c10-9(11,12)8(16)2-1-4-15(5-3-8)6-7(13)14-17/h16-17H,1-6H2,(H2,13,14)
InChIKeyIPEKTFIDCFDLPS-UHFFFAOYSA-N
XLogP0.51
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxy-4-methylazepan-1-yl)methyl]propanimidamide
CID 107404777
N'-hydroxy-2-(4-hydroxy-4-methylazepan-1-yl)propanimidamide
CID 107404787
N'-hydroxy-3-(4-hydroxy-4-methylazepan-1-yl)propanimidamide
CID 107404791
N'-hydroxy-2-(4-hydroxy-4-methylazepan-1-yl)butanimidamide
CID 107404795
N'-hydroxy-2-(4-hydroxy-4-methylazepan-1-yl)ethanimidamide
CID 107404797
N'-hydroxy-4-(4-hydroxy-4-methylazepan-1-yl)butanimidamide
CID 107404800
2-(4-Hydroxy-4-methylazepan-1-yl)ethanimidamide
CID 107404859
N'-hydroxy-5-(4-hydroxy-4-methylazepan-1-yl)pentanimidamide
CID 113955214

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]ethanimidamide?
The IUPAC name of N'-hydroxy-2-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]ethanimidamide (CID 112737689) is N'-hydroxy-2-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]ethanimidamide.
What is the SMILES notation for N'-hydroxy-2-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]ethanimidamide?
The canonical SMILES for N'-hydroxy-2-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]ethanimidamide is NC(CN1CCCC(O)(C(F)(F)F)CC1)=NO.
What is the InChIKey of N'-hydroxy-2-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]ethanimidamide?
The InChIKey is IPEKTFIDCFDLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O2/c10-9(11,12)8(16)2-1-4-15(5-3-8)6-7(13)14-17/h16-17H,1-6H2,(H2,13,14).
What are the key properties of N'-hydroxy-2-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]ethanimidamide?
N'-hydroxy-2-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]ethanimidamide has a molecular weight of 255.24 g/mol, XLogP of 0.51, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]ethanimidamide is sourced from PubChem (CID 112737689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).