2-[(5-bromo-2-chlorophenoxy)methyl]-3,3,3-trifluoropropanimidamide

C10H9BrClF3N2O — CID 103371058

IUPAC2-[(5-bromo-2-chlorophenoxy)methyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(COc1cc(Br)ccc1Cl)C(F)(F)F
InChIInChI=1S/C10H9BrClF3N2O/c11-5-1-2-7(12)8(3-5)18-4-6(9(16)17)10(13,14)15/h1-3,6H,4H2,(H3,16,17)
InChIKeyVMYHLHPFPNDDFQ-UHFFFAOYSA-N
MW345.55 g/mol
LogP3.60
Rot. Bonds4

About 2-[(5-bromo-2-chlorophenoxy)methyl]-3,3,3-trifluoropropanimidamide

2-[(5-bromo-2-chlorophenoxy)methyl]-3,3,3-trifluoropropanimidamide (PubChem CID 103371058) has the molecular formula C10H9BrClF3N2O and a molecular weight of 345.55 g/mol. Its IUPAC name is 2-[(5-bromo-2-chlorophenoxy)methyl]-3,3,3-trifluoropropanimidamide.

Molecular Properties

Compound Name2-[(5-bromo-2-chlorophenoxy)methyl]-3,3,3-trifluoropropanimidamide
PubChem CID103371058
Molecular FormulaC10H9BrClF3N2O
Molecular Weight345.55 g/mol
Exact Mass343.95
IUPAC Name2-[(5-bromo-2-chlorophenoxy)methyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(COc1cc(Br)ccc1Cl)C(F)(F)F
InChIInChI=1S/C10H9BrClF3N2O/c11-5-1-2-7(12)8(3-5)18-4-6(9(16)17)10(13,14)15/h1-3,6H,4H2,(H3,16,17)
InChIKeyVMYHLHPFPNDDFQ-UHFFFAOYSA-N
XLogP3.60
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.55
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-chlorophenoxy)methyl]-3,3,3-trifluoropropanimidamide?
The IUPAC name of 2-[(5-bromo-2-chlorophenoxy)methyl]-3,3,3-trifluoropropanimidamide (CID 103371058) is 2-[(5-bromo-2-chlorophenoxy)methyl]-3,3,3-trifluoropropanimidamide.
What is the SMILES notation for 2-[(5-bromo-2-chlorophenoxy)methyl]-3,3,3-trifluoropropanimidamide?
The canonical SMILES for 2-[(5-bromo-2-chlorophenoxy)methyl]-3,3,3-trifluoropropanimidamide is [H]/N=C(\N)C(COc1cc(Br)ccc1Cl)C(F)(F)F.
What is the InChIKey of 2-[(5-bromo-2-chlorophenoxy)methyl]-3,3,3-trifluoropropanimidamide?
The InChIKey is VMYHLHPFPNDDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClF3N2O/c11-5-1-2-7(12)8(3-5)18-4-6(9(16)17)10(13,14)15/h1-3,6H,4H2,(H3,16,17).
What are the key properties of 2-[(5-bromo-2-chlorophenoxy)methyl]-3,3,3-trifluoropropanimidamide?
2-[(5-bromo-2-chlorophenoxy)methyl]-3,3,3-trifluoropropanimidamide has a molecular weight of 345.55 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-chlorophenoxy)methyl]-3,3,3-trifluoropropanimidamide is sourced from PubChem (CID 103371058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).