2-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide

C14H12BrFN2O — CID 81331316

IUPAC2-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1COc1cc(F)cc(Br)c1
InChIInChI=1S/C14H12BrFN2O/c15-10-5-11(16)7-12(6-10)19-8-9-3-1-2-4-13(9)14(17)18/h1-7H,8H2,(H3,17,18)
InChIKeyHBIQMLQSVKCQJG-UHFFFAOYSA-N
MW323.17 g/mol
LogP3.45
Rot. Bonds4

About 2-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide

2-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide (PubChem CID 81331316) has the molecular formula C14H12BrFN2O and a molecular weight of 323.17 g/mol. Its IUPAC name is 2-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide
PubChem CID81331316
Molecular FormulaC14H12BrFN2O
Molecular Weight323.17 g/mol
Exact Mass322.01
IUPAC Name2-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1COc1cc(F)cc(Br)c1
InChIInChI=1S/C14H12BrFN2O/c15-10-5-11(16)7-12(6-10)19-8-9-3-1-2-4-13(9)14(17)18/h1-7H,8H2,(H3,17,18)
InChIKeyHBIQMLQSVKCQJG-UHFFFAOYSA-N
XLogP3.45
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 53.45
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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Related Compounds

3-[(3-bromo-5-fluorophenoxy)methyl]pyridine-2-carboximidamide
CID 81331646
2-[(3-bromo-5-fluorophenoxy)methyl]-N'-hydroxybenzenecarboximidamide
CID 81332303
3-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide
CID 81331398
2-[(3-bromo-5-fluorophenyl)methoxy]benzenecarboximidamide
CID 79706034
2-[(2,5-difluorophenoxy)methyl]benzenecarboximidamide
CID 55168136
2-[(4-bromophenoxy)methyl]-5-fluorobenzenecarboximidamide
CID 63290597
2-[2-[(3-bromo-5-fluorophenoxy)methyl]phenyl]acetic acid
CID 115460808
1-[(3-bromo-5-fluorophenoxy)methyl]naphthalene
CID 81331619
[3-[(3-bromo-5-fluorophenoxy)methyl]-2-fluorophenyl]methanamine
CID 107114175
2-[(3,5-difluorophenoxy)methyl]benzenecarbothioamide
CID 62783746
2-[(3-tert-butylphenoxy)methyl]benzenecarboximidamide
CID 43351837
2-(3-bromo-5-fluorophenoxy)-5-fluorobenzenecarboximidamide
CID 81332304

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide?
The IUPAC name of 2-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide (CID 81331316) is 2-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide.
What is the SMILES notation for 2-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide?
The canonical SMILES for 2-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccccc1COc1cc(F)cc(Br)c1.
What is the InChIKey of 2-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide?
The InChIKey is HBIQMLQSVKCQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O/c15-10-5-11(16)7-12(6-10)19-8-9-3-1-2-4-13(9)14(17)18/h1-7H,8H2,(H3,17,18).
What are the key properties of 2-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide?
2-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide has a molecular weight of 323.17 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide is sourced from PubChem (CID 81331316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).