3-[(4-bromo-3-methylphenoxy)methyl]-2-fluorobenzenecarboximidamide

C15H14BrFN2O — CID 107118238

IUPAC3-[(4-bromo-3-methylphenoxy)methyl]-2-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(COc2ccc(Br)c(C)c2)c1F
InChIInChI=1S/C15H14BrFN2O/c1-9-7-11(5-6-13(9)16)20-8-10-3-2-4-12(14(10)17)15(18)19/h2-7H,8H2,1H3,(H3,18,19)
InChIKeyQEAHOSXTKYSVHZ-UHFFFAOYSA-N
MW337.19 g/mol
LogP3.76
Rot. Bonds4

About 3-[(4-bromo-3-methylphenoxy)methyl]-2-fluorobenzenecarboximidamide

3-[(4-bromo-3-methylphenoxy)methyl]-2-fluorobenzenecarboximidamide (PubChem CID 107118238) has the molecular formula C15H14BrFN2O and a molecular weight of 337.19 g/mol. Its IUPAC name is 3-[(4-bromo-3-methylphenoxy)methyl]-2-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name3-[(4-bromo-3-methylphenoxy)methyl]-2-fluorobenzenecarboximidamide
PubChem CID107118238
Molecular FormulaC15H14BrFN2O
Molecular Weight337.19 g/mol
Exact Mass336.03
IUPAC Name3-[(4-bromo-3-methylphenoxy)methyl]-2-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(COc2ccc(Br)c(C)c2)c1F
InChIInChI=1S/C15H14BrFN2O/c1-9-7-11(5-6-13(9)16)20-8-10-3-2-4-12(14(10)17)15(18)19/h2-7H,8H2,1H3,(H3,18,19)
InChIKeyQEAHOSXTKYSVHZ-UHFFFAOYSA-N
XLogP3.76
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.19
LogP ≤ 53.76
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-ethylphenoxy)methyl]-2-fluorobenzenecarboximidamide
CID 107118138
[3-[(4-bromo-3-methylphenoxy)methyl]-2-fluorophenyl]methanamine
CID 107114188
2-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzenecarboximidamide
CID 107118184
3-[(2-bromophenoxy)methyl]-2-fluorobenzenecarboximidamide
CID 107118102
3-[(2,3-dimethylphenoxy)methyl]-2-fluorobenzenecarboximidamide
CID 107118135
3-[(2-ethoxyphenoxy)methyl]-2-fluorobenzenecarboximidamide
CID 107118134
3-[(5-chloro-3-pyridinyl)oxymethyl]-2-fluorobenzenecarboximidamide
CID 107118213
3-[(4-bromo-3-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116140
2-[(3,4-dimethylphenoxy)methyl]-5-fluorobenzenecarboximidamide
CID 63290640
2-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide
CID 81331316
1-bromo-4-[(2-chloro-3-fluorophenyl)methoxy]-2-methylbenzene
CID 112652330
2-fluoro-3-(2-methoxyethoxymethyl)benzenecarboximidamide
CID 107118124

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-methylphenoxy)methyl]-2-fluorobenzenecarboximidamide?
The IUPAC name of 3-[(4-bromo-3-methylphenoxy)methyl]-2-fluorobenzenecarboximidamide (CID 107118238) is 3-[(4-bromo-3-methylphenoxy)methyl]-2-fluorobenzenecarboximidamide.
What is the SMILES notation for 3-[(4-bromo-3-methylphenoxy)methyl]-2-fluorobenzenecarboximidamide?
The canonical SMILES for 3-[(4-bromo-3-methylphenoxy)methyl]-2-fluorobenzenecarboximidamide is [H]/N=C(\N)c1cccc(COc2ccc(Br)c(C)c2)c1F.
What is the InChIKey of 3-[(4-bromo-3-methylphenoxy)methyl]-2-fluorobenzenecarboximidamide?
The InChIKey is QEAHOSXTKYSVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O/c1-9-7-11(5-6-13(9)16)20-8-10-3-2-4-12(14(10)17)15(18)19/h2-7H,8H2,1H3,(H3,18,19).
What are the key properties of 3-[(4-bromo-3-methylphenoxy)methyl]-2-fluorobenzenecarboximidamide?
3-[(4-bromo-3-methylphenoxy)methyl]-2-fluorobenzenecarboximidamide has a molecular weight of 337.19 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-methylphenoxy)methyl]-2-fluorobenzenecarboximidamide is sourced from PubChem (CID 107118238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).