4-bromo-N'-hydroxy-2-(3,3,3-trifluoropropoxy)benzenecarboximidamide

C10H10BrF3N2O2 — CID 114904356

IUPAC4-bromo-N'-hydroxy-2-(3,3,3-trifluoropropoxy)benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(Br)cc1OCCC(F)(F)F
InChIInChI=1S/C10H10BrF3N2O2/c11-6-1-2-7(9(15)16-17)8(5-6)18-4-3-10(12,13)14/h1-2,5,17H,3-4H2,(H2,15,16)
InChIKeyWFBRZJQSARDOOK-UHFFFAOYSA-N
MW327.10 g/mol
LogP2.87
Rot. Bonds4

About 4-bromo-N'-hydroxy-2-(3,3,3-trifluoropropoxy)benzenecarboximidamide

4-bromo-N'-hydroxy-2-(3,3,3-trifluoropropoxy)benzenecarboximidamide (PubChem CID 114904356) has the molecular formula C10H10BrF3N2O2 and a molecular weight of 327.10 g/mol. Its IUPAC name is 4-bromo-N'-hydroxy-2-(3,3,3-trifluoropropoxy)benzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-N'-hydroxy-2-(3,3,3-trifluoropropoxy)benzenecarboximidamide
PubChem CID114904356
Molecular FormulaC10H10BrF3N2O2
Molecular Weight327.10 g/mol
Exact Mass325.99
IUPAC Name4-bromo-N'-hydroxy-2-(3,3,3-trifluoropropoxy)benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(Br)cc1OCCC(F)(F)F
InChIInChI=1S/C10H10BrF3N2O2/c11-6-1-2-7(9(15)16-17)8(5-6)18-4-3-10(12,13)14/h1-2,5,17H,3-4H2,(H2,15,16)
InChIKeyWFBRZJQSARDOOK-UHFFFAOYSA-N
XLogP2.87
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.10
LogP ≤ 52.87
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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Related Compounds

4-bromo-N'-hydroxy-2-(2-thiophen-2-ylethoxy)benzenecarboximidamide
CID 114904301
4-bromo-N'-hydroxy-2-(2-pyridin-2-ylethoxy)benzenecarboximidamide
CID 114904269
4-bromo-2-(5-bromo-2-fluorophenoxy)-N'-hydroxybenzenecarboximidamide
CID 114904369
1-[4-bromo-2-(4,4,4-trifluorobutoxy)phenyl]ethanone
CID 82972076
4-bromo-2-(4-chlorophenoxy)-N'-hydroxybenzenecarboximidamide
CID 114904195
4-bromo-2-(5-bromo-2-methylphenoxy)-N'-hydroxybenzenecarboximidamide
CID 107284634
1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]propan-2-amine
CID 64566147
4-bromo-N'-hydroxy-2-[(3-methoxyphenyl)methoxy]benzenecarboximidamide
CID 114904191
1-bromo-4-(3,3,3-trifluoropropoxy)benzene
CID 22913802
4-bromo-2-[3-(dimethylamino)propoxy]benzenecarbothioamide
CID 114903726
N'-hydroxy-4-[2-(3,3,3-trifluoropropoxy)ethoxy]benzenecarboximidamide
CID 82954695
(1R)-1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]ethanol
CID 78996570

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-hydroxy-2-(3,3,3-trifluoropropoxy)benzenecarboximidamide?
The IUPAC name of 4-bromo-N'-hydroxy-2-(3,3,3-trifluoropropoxy)benzenecarboximidamide (CID 114904356) is 4-bromo-N'-hydroxy-2-(3,3,3-trifluoropropoxy)benzenecarboximidamide.
What is the SMILES notation for 4-bromo-N'-hydroxy-2-(3,3,3-trifluoropropoxy)benzenecarboximidamide?
The canonical SMILES for 4-bromo-N'-hydroxy-2-(3,3,3-trifluoropropoxy)benzenecarboximidamide is N/C(=N/O)c1ccc(Br)cc1OCCC(F)(F)F.
What is the InChIKey of 4-bromo-N'-hydroxy-2-(3,3,3-trifluoropropoxy)benzenecarboximidamide?
The InChIKey is WFBRZJQSARDOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3N2O2/c11-6-1-2-7(9(15)16-17)8(5-6)18-4-3-10(12,13)14/h1-2,5,17H,3-4H2,(H2,15,16).
What are the key properties of 4-bromo-N'-hydroxy-2-(3,3,3-trifluoropropoxy)benzenecarboximidamide?
4-bromo-N'-hydroxy-2-(3,3,3-trifluoropropoxy)benzenecarboximidamide has a molecular weight of 327.10 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-hydroxy-2-(3,3,3-trifluoropropoxy)benzenecarboximidamide is sourced from PubChem (CID 114904356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).