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

C14H12BrFN2O — CID 81331398

IUPAC3-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(COc2cc(F)cc(Br)c2)c1
InChIInChI=1S/C14H12BrFN2O/c15-11-5-12(16)7-13(6-11)19-8-9-2-1-3-10(4-9)14(17)18/h1-7H,8H2,(H3,17,18)
InChIKeyFKFCIOKORYIKDL-UHFFFAOYSA-N
MW323.17 g/mol
LogP3.45
Rot. Bonds4

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

3-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide (PubChem CID 81331398) has the molecular formula C14H12BrFN2O and a molecular weight of 323.17 g/mol. Its IUPAC name is 3-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide
PubChem CID81331398
Molecular FormulaC14H12BrFN2O
Molecular Weight323.17 g/mol
Exact Mass322.01
IUPAC Name3-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(COc2cc(F)cc(Br)c2)c1
InChIInChI=1S/C14H12BrFN2O/c15-11-5-12(16)7-13(6-11)19-8-9-2-1-3-10(4-9)14(17)18/h1-7H,8H2,(H3,17,18)
InChIKeyFKFCIOKORYIKDL-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

2-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide
CID 81331316
3,5-dibromo-4-[(3-carbamimidoylphenyl)methoxy]benzenecarboximidamide
CID 73353685
3-[(2,4-difluorophenoxy)methyl]benzenecarboximidamide
CID 24704765
3-[(3-ethoxyphenoxy)methyl]benzenecarboximidamide
CID 62336532
3-[(3-bromophenyl)methoxymethyl]-5-fluorobenzenecarboximidamide
CID 82824732
3-[[4-(2-hydroxyethyl)phenoxy]methyl]benzenecarboximidamide
CID 107709017
3-[(3,4-difluorophenyl)methoxy]benzenecarboximidamide
CID 82918831
3-[(4-bromo-2-methylphenoxy)methyl]benzenecarboximidamide
CID 63216529
3-[(4-bromophenyl)methoxymethyl]benzenecarboximidamide;hydrochloride
CID 82253913
4-[(3-bromophenoxy)methyl]benzenecarboximidamide
CID 24705552
3-[(3-bromo-5-fluorophenoxy)methyl]pyridine-2-carboximidamide
CID 81331646
4-[(3-bromophenoxy)methyl]benzenecarboximidamide;hydrochloride
CID 82253881

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide?
The IUPAC name of 3-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide (CID 81331398) is 3-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide?
The canonical SMILES for 3-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(COc2cc(F)cc(Br)c2)c1.
What is the InChIKey of 3-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide?
The InChIKey is FKFCIOKORYIKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O/c15-11-5-12(16)7-13(6-11)19-8-9-2-1-3-10(4-9)14(17)18/h1-7H,8H2,(H3,17,18).
What are the key properties of 3-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide?
3-[(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 3-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide is sourced from PubChem (CID 81331398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).