4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N'-hydroxymorpholine-2-carboximidamide

C11H12BrF3N4O2 — CID 106795885

IUPAC4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N'-hydroxymorpholine-2-carboximidamide
SMILESNC(=NO)C1CN(c2ncc(Br)cc2C(F)(F)F)CCO1
InChIInChI=1S/C11H12BrF3N4O2/c12-6-3-7(11(13,14)15)10(17-4-6)19-1-2-21-8(5-19)9(16)18-20/h3-4,8,20H,1-2,5H2,(H2,16,18)
InChIKeyGERMLMYFTBSWIO-UHFFFAOYSA-N
MW369.14 g/mol
LogP1.81
Rot. Bonds2

About 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N'-hydroxymorpholine-2-carboximidamide

4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N'-hydroxymorpholine-2-carboximidamide (PubChem CID 106795885) has the molecular formula C11H12BrF3N4O2 and a molecular weight of 369.14 g/mol. Its IUPAC name is 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N'-hydroxymorpholine-2-carboximidamide.

Molecular Properties

Compound Name4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N'-hydroxymorpholine-2-carboximidamide
PubChem CID106795885
Molecular FormulaC11H12BrF3N4O2
Molecular Weight369.14 g/mol
Exact Mass368.01
IUPAC Name4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N'-hydroxymorpholine-2-carboximidamide
SMILESNC(=NO)C1CN(c2ncc(Br)cc2C(F)(F)F)CCO1
InChIInChI=1S/C11H12BrF3N4O2/c12-6-3-7(11(13,14)15)10(17-4-6)19-1-2-21-8(5-19)9(16)18-20/h3-4,8,20H,1-2,5H2,(H2,16,18)
InChIKeyGERMLMYFTBSWIO-UHFFFAOYSA-N
XLogP1.81
TPSA83.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.14
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N'-hydroxy-4-[3-(trifluoromethyl)-2-pyridinyl]morpholine-2-carboximidamide
CID 79681250
5-bromo-2-(3-bromopyrrolidin-1-yl)-3-(trifluoromethyl)pyridine
CID 106797048
4-(5-bromo-3-chloro-2-pyridinyl)morpholine-2-carbothioamide
CID 103582245
4-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-N'-hydroxymorpholine-2-carboximidamide
CID 136990223
5-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 106796587
1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-3-ethylpiperidin-4-amine
CID 106796608
5-bromo-2-(4-chloropiperidin-1-yl)-3-(trifluoromethyl)pyridine
CID 106796935
8-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 106795827
[4-(5-bromo-3-fluoro-2-pyridinyl)morpholin-2-yl]-pyrrolidin-1-ylmethanone
CID 163343648
9-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-1,4-dioxa-9-azaspiro[4.5]decane
CID 106795828
tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 73016609
N-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]acetamide
CID 171326608

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N'-hydroxymorpholine-2-carboximidamide?
The IUPAC name of 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N'-hydroxymorpholine-2-carboximidamide (CID 106795885) is 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N'-hydroxymorpholine-2-carboximidamide.
What is the SMILES notation for 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N'-hydroxymorpholine-2-carboximidamide?
The canonical SMILES for 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N'-hydroxymorpholine-2-carboximidamide is NC(=NO)C1CN(c2ncc(Br)cc2C(F)(F)F)CCO1.
What is the InChIKey of 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N'-hydroxymorpholine-2-carboximidamide?
The InChIKey is GERMLMYFTBSWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3N4O2/c12-6-3-7(11(13,14)15)10(17-4-6)19-1-2-21-8(5-19)9(16)18-20/h3-4,8,20H,1-2,5H2,(H2,16,18).
What are the key properties of 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N'-hydroxymorpholine-2-carboximidamide?
4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N'-hydroxymorpholine-2-carboximidamide has a molecular weight of 369.14 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N'-hydroxymorpholine-2-carboximidamide is sourced from PubChem (CID 106795885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).