4-bromo-3-[(3-fluorophenyl)methyl]benzenecarboximidamide

C14H12BrFN2 — CID 134464817

IUPAC4-bromo-3-[(3-fluorophenyl)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Br)c(Cc2cccc(F)c2)c1
InChIInChI=1S/C14H12BrFN2/c15-13-5-4-10(14(17)18)8-11(13)6-9-2-1-3-12(16)7-9/h1-5,7-8H,6H2,(H3,17,18)
InChIKeyNFTKPSUQGLWVSO-UHFFFAOYSA-N
MW307.17 g/mol
LogP3.46
Rot. Bonds3

About 4-bromo-3-[(3-fluorophenyl)methyl]benzenecarboximidamide

4-bromo-3-[(3-fluorophenyl)methyl]benzenecarboximidamide (PubChem CID 134464817) has the molecular formula C14H12BrFN2 and a molecular weight of 307.17 g/mol. Its IUPAC name is 4-bromo-3-[(3-fluorophenyl)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-3-[(3-fluorophenyl)methyl]benzenecarboximidamide
PubChem CID134464817
Molecular FormulaC14H12BrFN2
Molecular Weight307.17 g/mol
Exact Mass306.02
IUPAC Name4-bromo-3-[(3-fluorophenyl)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Br)c(Cc2cccc(F)c2)c1
InChIInChI=1S/C14H12BrFN2/c15-13-5-4-10(14(17)18)8-11(13)6-9-2-1-3-12(16)7-9/h1-5,7-8H,6H2,(H3,17,18)
InChIKeyNFTKPSUQGLWVSO-UHFFFAOYSA-N
XLogP3.46
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.17
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 4-bromo-3-[(3-fluorophenyl)methyl]benzenecarboximidamide?
The IUPAC name of 4-bromo-3-[(3-fluorophenyl)methyl]benzenecarboximidamide (CID 134464817) is 4-bromo-3-[(3-fluorophenyl)methyl]benzenecarboximidamide.
What is the SMILES notation for 4-bromo-3-[(3-fluorophenyl)methyl]benzenecarboximidamide?
The canonical SMILES for 4-bromo-3-[(3-fluorophenyl)methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(Br)c(Cc2cccc(F)c2)c1.
What is the InChIKey of 4-bromo-3-[(3-fluorophenyl)methyl]benzenecarboximidamide?
The InChIKey is NFTKPSUQGLWVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2/c15-13-5-4-10(14(17)18)8-11(13)6-9-2-1-3-12(16)7-9/h1-5,7-8H,6H2,(H3,17,18).
What are the key properties of 4-bromo-3-[(3-fluorophenyl)methyl]benzenecarboximidamide?
4-bromo-3-[(3-fluorophenyl)methyl]benzenecarboximidamide has a molecular weight of 307.17 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(3-fluorophenyl)methyl]benzenecarboximidamide is sourced from PubChem (CID 134464817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).