2-[(2-bromo-3-nitrophenoxy)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C10H9BrF3N3O4 — CID 103370508

IUPAC2-[(2-bromo-3-nitrophenoxy)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESN/C(=N/O)C(COc1cccc([N+](=O)[O-])c1Br)C(F)(F)F
InChIInChI=1S/C10H9BrF3N3O4/c11-8-6(17(19)20)2-1-3-7(8)21-4-5(9(15)16-18)10(12,13)14/h1-3,5,18H,4H2,(H2,15,16)
InChIKeyMHCNVNCNJNFRMI-UHFFFAOYSA-N
MW372.10 g/mol
LogP2.66
Rot. Bonds5

About 2-[(2-bromo-3-nitrophenoxy)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[(2-bromo-3-nitrophenoxy)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103370508) has the molecular formula C10H9BrF3N3O4 and a molecular weight of 372.10 g/mol. Its IUPAC name is 2-[(2-bromo-3-nitrophenoxy)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[(2-bromo-3-nitrophenoxy)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103370508
Molecular FormulaC10H9BrF3N3O4
Molecular Weight372.10 g/mol
Exact Mass370.97
IUPAC Name2-[(2-bromo-3-nitrophenoxy)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESN/C(=N/O)C(COc1cccc([N+](=O)[O-])c1Br)C(F)(F)F
InChIInChI=1S/C10H9BrF3N3O4/c11-8-6(17(19)20)2-1-3-7(8)21-4-5(9(15)16-18)10(12,13)14/h1-3,5,18H,4H2,(H2,15,16)
InChIKeyMHCNVNCNJNFRMI-UHFFFAOYSA-N
XLogP2.66
TPSA110.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.10
LogP ≤ 52.66
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': 'nitro_group', '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

2-[(4-bromo-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanoic acid
CID 103372356
propan-2-yl 2-(2-bromo-3-nitrophenoxy)acetate
CID 113497784
3,3,3-trifluoro-2-[(5-fluoro-2-nitrophenoxy)methyl]propanimidamide
CID 103371013
2-[(2-bromo-3-nitrophenoxy)methyl]prop-2-ene-1-thiol
CID 103073868
3,3,3-trifluoro-2-[(2-methyl-6-nitrophenoxy)methyl]propanoic acid
CID 103372373
(2R)-2-(2-bromo-3-nitrophenoxy)propanoic acid
CID 103338217
3-(2-bromo-3-nitrophenoxy)-N'-hydroxypyridazine-4-carboximidamide
CID 136952046
2-[(2-bromo-3-nitrophenoxy)methyl]-4-fluorobenzonitrile
CID 107903539
2-[(2,5-difluoro-4-nitrophenoxy)methyl]-3,3,3-trifluoropropanimidamide
CID 103371050
2-[(4,5-dichloro-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanimidamide
CID 107500060
methyl (E)-4-(2-bromo-3-nitrophenoxy)-2-methylbut-2-enoate
CID 113497782
1-(4-bromophenyl)-2-(2-nitrophenoxy)ethanol
CID 110884570

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-3-nitrophenoxy)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[(2-bromo-3-nitrophenoxy)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103370508) is 2-[(2-bromo-3-nitrophenoxy)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[(2-bromo-3-nitrophenoxy)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[(2-bromo-3-nitrophenoxy)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is N/C(=N/O)C(COc1cccc([N+](=O)[O-])c1Br)C(F)(F)F.
What is the InChIKey of 2-[(2-bromo-3-nitrophenoxy)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is MHCNVNCNJNFRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3N3O4/c11-8-6(17(19)20)2-1-3-7(8)21-4-5(9(15)16-18)10(12,13)14/h1-3,5,18H,4H2,(H2,15,16).
What are the key properties of 2-[(2-bromo-3-nitrophenoxy)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[(2-bromo-3-nitrophenoxy)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 372.10 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-3-nitrophenoxy)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103370508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).